1-Amino-4-(Ethylamino)-9,10-Dihydro-9,10-Dioxo-2-Anthracenecarbonitrile

CAS: 62570-50-7 | C17H13N3O2

Loading 3D structure...

CAS Registry Number: 62570-50-7

Molecular Formula: C17H13N3O2

Molecular Mass: 291.31 g/mol

1-Amino-4-(Ethylamino)-9,10-Dihydro-9,10-Dioxo-2-Anthracenecarbonitrile

2-Anthracenecarbonitrile, 1-amino-4-(ethylamino)-9,10-dihydro-9,10-dioxo-

1-Amino-4-(ethylamino)-9,10-dihydro-9,10-dioxo-2-anthracenecarbonitrile

1-Amino-4-(ethylamino)-9,10-dioxo-9,10-dihydroanthracene-2-carbonitrile

Disperse Blue 359

CCNc1cc(C#N)c(N)c2c1C(=O)c1ccccc1C2=O

InChI=1S/C17H13N3O2/c1-2-20-12-7-9(8-18)15(19)14-13(12)16(21)10-5-3-4-6-11(10)17(14)22/h3-7,20H,2,19H2,1H3

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.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	291.31 g/mol	CAS Common Chemistry
	291.100776656 g/mol	RDKit
Canonical SMILES	N#CC=1C=C(NCC)C=2C(=O)C=3C=CC=CC3C(=O)C2C1N	CAS Common Chemistry
InChI	InChI=1S/C17H13N3O2/c1-2-20-12-7-9(8-18)15(19)14-13(12)16(21)10-5-3-4-6-11(10)17(14)22/h3-7,20H,2,19H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=ATXPWKWYLDEURI-UHFFFAOYSA-N	CAS Common Chemistry
Name	1-Amino-4-(ethylamino)-9,10-dihydro-9,10-dioxo-2-anthracenecarbonitrile	CAS Common Chemistry
Heavy Atom Count	22	RDKit
Hydrogen Bond Acceptors	5	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	95.97999999999999 Å²	RDKit
LogP	2.3476800000000004	RDKit
Molar Refractivity	83.04010000000002	RDKit