3-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile

C18H19N5O3 — CID 22417

IUPAC3-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile
SMILESCc1cc(N(CCO)CCC#N)ccc1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N5O3/c1-14-13-17(22(11-12-24)10-2-9-19)7-8-18(14)21-20-15-3-5-16(6-4-15)23(25)26/h3-8,13,24H,2,10-12H2,1H3/b21-20+
InChIKeyPIBTYZGGTBGGCN-QZQOTICOSA-N
MW353.38 g/mol
LogP4.03
Rot. Bonds8

About 3-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile

3-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile (PubChem CID 22417) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile
PubChem CID22417
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name3-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile
SMILESCc1cc(N(CCO)CCC#N)ccc1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N5O3/c1-14-13-17(22(11-12-24)10-2-9-19)7-8-18(14)21-20-15-3-5-16(6-4-15)23(25)26/h3-8,13,24H,2,10-12H2,1H3/b21-20+
InChIKeyPIBTYZGGTBGGCN-QZQOTICOSA-N
XLogP4.03
TPSA115.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Disperse Red 82
CID 121639
Disperse red 1
CID 17886
Disperse Red 17
CID 4585870
2-(2-(4-((2-Cyanoethyl)ethylamino)phenyl)diazenyl)-5-nitrobenzonitrile
CID 85627
HC Yellow No. 7
CID 163730
Ethanol, 2,2'-((4-(2-(4-nitrophenyl)diazenyl)phenyl)imino)bis-
CID 17651
2-(Ethyl(3-methyl-4-nitrosophenyl)amino)ethanol
CID 93929
Benzenamine, N-ethyl-N-(2-methoxyethyl)-3-methyl-4-nitroso-
CID 113051
Azo Dye
CID 91719492
2-(2-Hydroxyethylamino)-5-nitrobenzonitrile
CID 600590
1,3-Benzenedicarbonitrile, 2-(2-(4-((2-(acetyloxy)ethyl)butylamino)-2-methylphenyl)diazenyl)-5-nitro-
CID 166304
1,3-Benzenedicarbonitrile, 2-(2-(4-(diethylamino)-2-methylphenyl)diazenyl)-5-nitro-
CID 3020191

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile?
The IUPAC name of 3-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile (CID 22417) is 3-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile is Cc1cc(N(CCO)CCC#N)ccc1/N=N/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile?
The InChIKey is PIBTYZGGTBGGCN-QZQOTICOSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-14-13-17(22(11-12-24)10-2-9-19)7-8-18(14)21-20-15-3-5-16(6-4-15)23(25)26/h3-8,13,24H,2,10-12H2,1H3/b21-20+.
What are the key properties of 3-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile?
3-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile has a molecular weight of 353.38 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile is sourced from PubChem (CID 22417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).