2-Methyl-5-Nitroindole

CAS: 7570-47-0 | C9H8N2O2

2D Structure

Loading 3D structure...

CAS Registry Number

7570-47-0

SMILES

Cc1cc2cc([N+](=O)[O-])ccc2[nH]1

InChI Key

IDJGRXQMAHESOD-UHFFFAOYSA-N

InChI

InChI=1S/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	176.17 g/mol	CAS Common Chemistry
	176.175 g/mol	RDKit
Canonical SMILES	O=N(=O)C=1C=CC=2NC(=CC2C1)C	CAS Common Chemistry
InChI	InChI=1S/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3	CAS Common Chemistry
InChI Key	InChIKey=IDJGRXQMAHESOD-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	171.5-172.5 °C	CAS Common Chemistry
Name	2-Methyl-5-nitroindole	CAS Common Chemistry
Heavy Atom Count	13	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	58.93 Å²	RDKit
LogP	2.3845199999999993	RDKit
	2.3845	RDKit
Molar Refractivity	49.690100000000015 cm³/mol	RDKit
Ring Count	2	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.1111	RDKit
	0.11	chempirical lib
Exact Mass	176.058577496 g/mol	RDKit

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

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

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

Other compounds with formula C9H8N2O2.