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Indigo Blue

CAS: 482-89-3 | C16H10N2O2

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 482-89-3
Molecular Formula: C16H10N2O2
Molecular Weight: 262.26800000000003 g/mol

Names and Synonyms:

Indigo Blue
3H-Indol-3-one, 2-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-
[Δ2,2′-Biindoline]-3,3′-dione
Indigo Pure BASF
2-(1,3-Dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one
11669 Blue
C.I. 73000
[Δ2,2′(3H,3′H)-Biindole]-3,3′-dione
Δ2,2′-Bipseudoindoxyl
D+C Blue No. 6
C.I. Vat Blue 1
Diindogen
Indigo J
Indigo N
Indigo P
Indigo Ciba
Indigo Ciba SL
Indigo NAC
Indigo NACCO
Indigo PLN
Indigo Powder W
Indigo Pure BASF Powder K
Indigo Synthetic
Indigotin
Indigo VS
Lithosol Deep Blue B
Mitsui Indigo Paste
Mitsui Indigo Pure
Monolite Fast Navy Blue BV
Synthetic indigo
Synthetic Indigo TS
Vulcafix Blue R
Vulcafor Blue A
Vulcanosine Dark Blue L
Vulcol Fast Blue GL
Vynamon Blue A
Vat Blue 1
Indigo
Blue No. 201
Cystoceva
Indigo Blue
D and C Blue No. 6
Indigotin (natural)
Indigotine
C.I. Pigment Blue 66
Pigment Indigo
Pigment Indigo V
Pigment Blue 66
C Blue 22
Natural blue indigotin
C.I. Natural Blue 1
Natural Blue 1
Mitsui Indigo Pure EXN
Japan Blue 201
Vat Dark Blue VB
D&C Blue No. 6
Reduced Dark Blue VB
Dystar Indigo Gr
2,2′-Bis(2,3-dihydro-3-oxoindolylidene)
Bezema Indigo AXX-FL
AXX-FL
2,2′-Biindolylidene-3,3′-dione
2-(3-Oxo-1H-indol-2-ylidene)-1H-indol-3-one
AT 01
Dystar Indigo Gran

Identifiers:

SMILES:
O=C1C(=C2Nc3ccccc3C2=O)Nc2ccccc21
InChI:
InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
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.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 262.26800000000003 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 262.07422756 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 20 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 4 count RDKit
Hydrogen Bond Donors 2 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 0 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 2 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 58.2 Ų RDKit

Physical Properties

Property Value Source
LogP 2.8148 RDKit
molecular_mass 262.27 g/mol Legacy Database
density 1.35 g/cm³ Legacy Database
cas-canonical-smile O=C1C=2C=CC=CC2NC1=C3NC=4C=CC=CC4C3=O None Legacy Database
cas-density 1.35 g/cm3 None Legacy Database
cas-inchi InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H None Legacy Database
cas-inchi-key InChIKey=COHYTHOBJLSHDF-UHFFFAOYSA-N None Legacy Database
cas-melting-point 390 °C (decomp) None Legacy Database
cas-name Indigo Blue None Legacy Database

Molar

Property Value Source
Molar Refractivity 75.81640000000002 RDKit

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