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Molecule

1′,3′-Dihydro-1′,3′,3′-Trimethyl-6-Nitrospiro[2H-1-Benzopyran-2,2′-[2H]Indole]

CAS: 1498-88-0 · C19H18N2O3

2D Structure

3D Structure

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Basic Information

CAS Registry Number
1498-88-0
Molecular Formula
C19H18N2O3
Molecular Mass
322.36 g/mol

Identifiers

CAS Registry Number

1498-88-0

SMILES

CN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2

InChI Key

PSXPTGAEJZYNFI-UHFFFAOYSA-N

InChI

InChI=1S/C19H18N2O3/c1-18(2)15-6-4-5-7-16(15)20(3)19(18)11-10-13-12-14(21(22)23)8-9-17(13)24-19/h4-12H,1-3H3

Names and Synonyms

  • 1′,3′-Dihydro-1′,3′,3′-Trimethyl-6-Nitrospiro[2H-1-Benzopyran-2,2′-[2H]Indole] Systematic Name
  • Spiro[2H-1-benzopyran-2,2′-[2H]indole], 1′,3′-dihydro-1′,3′,3′-trimethyl-6-nitro- Synonym
  • Spiro[2H-1-benzopyran-2,2′-indoline], 1′,3′,3′-trimethyl-6-nitro- Synonym
  • 1′,3′-Dihydro-1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-[2H]indole] Synonym
  • 1′,3′,3′-Trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-indoline] Synonym
  • 1,1,3-Trimethyl-6′-nitrospiro[indoline-2,2′-benzopyran] Synonym
  • 1,3,3-Trimethyl-2-(6-nitrospirobenzopyran-2-yl)indoline Synonym
  • 1,3,3-Trimethyl-6′-nitrospiro[indoline-2,2′-benzopyran] Synonym
  • 6′-Nitro-1,3,3-trimethylspiro[indoline-2,2′-2′H-chromene] Synonym
  • 1,3,3-Trimethyl-6-nitrospiro(2H-1-benzopyran-2,2′-indoline) Synonym
  • 1,3,3-Trimethyl-6′-nitrospiro[indoline-2,2′(2′H)-chromene] Synonym
  • 1,3,3-Trimethyl-6-nitroindoline-2-spiro-2,2-benzopyran Synonym
  • 6′-Nitro-1,3,3-trimethylspiro[2′H-1′-benzopyran-2′,2-indoline] Synonym
  • 1,3,3-Trimethyl-6′-nitrospiro(indolino-2,2′-benzopyran) Synonym
  • 1,3,3-Trimethyl-2-indolino-2′-spiro-6′-nitrobenzo[b]pyran Synonym
  • 1,3,3-Trimethyl-6′-nitrospiro[indole-2,2′-benzopyran] Synonym
  • 1,3,3-Trimethyl-6′-nitroindoline-2-spiro-2′-benzopyran Synonym
  • 6-Nitro-1′,3′,3′-trimethylspiro[2H-benzopyran-2,2′-indoline] Synonym
  • SP 1 (dye) Synonym
  • SP 1 Synonym
  • 1,3,3-Trimethylindolino-6′-nitrospirobenzopyran Synonym
  • 6-Nitro-1′,3′,3′-trimethylspiro[2H-1-benzopyran-2,2′-indoline] Synonym
  • 6-Nitro-1′,3′,3′-trimethylspiro[1H-1-benzopyran-2,2′-indoline] Synonym
  • 2H-Spiro[6]nitrochromene-2,2′-[1,3,3]trimethylindoline Synonym
  • NSC 206176 Synonym
  • 1′,3′,3′-Trimethyl-6-nitrospiro[1(2H)-benzopyran-2,2′-indoline] Synonym
  • 1,3,3-Trimethylindolino-6′-nitrobenzopyrylospiran Synonym
  • 1,3,3-Trimethyindolino-6′-nitrobenzopyry lospiran Synonym
  • T 0366 Synonym
  • 1,3,3-Trimethyl-6′-nitro-indolinospirobenzopyran Synonym
  • 1′,3′,3′-Trimethyl-6-nitro-1′,3′-dihydrospiro[chromene-2,2′-indole] Synonym
  • 1′,3′,3′-Trimethyl-6-nitrospiro[chromene-2,2′-indole] Synonym
  • 1′,3′,3′-Trimethyl-6-nitrospiro[chromene-2,2′-indoline] Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 322.36 g/mol CAS Common Chemistry
322.36400000000003 g/mol RDKit
322.364 g/mol RDKit
Canonical SMILES O=N(=O)C=1C=CC=2OC3(C=CC2C1)N(C=4C=CC=CC4C3(C)C)C CAS Common Chemistry
InChI InChI=1S/C19H18N2O3/c1-18(2)15-6-4-5-7-16(15)20(3)19(18)11-10-13-12-14(21(22)23)8-9-17(13)24-19/h4-12H,1-3H3 CAS Common Chemistry
InChI Key InChIKey=PSXPTGAEJZYNFI-UHFFFAOYSA-N CAS Common Chemistry
Melting Point 179-180 °C CAS Common Chemistry
Name 1′,3′-Dihydro-1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-[2H]indole] CAS Common Chemistry
Heavy Atom Count 24 RDKit
Hydrogen Bond Acceptors 4 RDKit
Hydrogen Bond Donors 0 RDKit
Rotatable Bonds 1 RDKit
Aromatic Ring Count 2 RDKit
Topological Polar Surface Area 55.61 Ų RDKit
50.54 Ų chempirical lib
LogP 4.124300000000003 RDKit
4.1243 RDKit
Molar Refractivity 93.36040000000003 cm³/mol RDKit
Ring Count 4 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.2632 RDKit
0.26 chempirical lib
Exact Mass 322.13174243599997 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 322.36 g/mol. Edit any field — others recompute live.

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