2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile

C19H18N6O3 — CID 20605739

IUPAC2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile
SMILESCCN(CC)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2C#N)c(OC)c1
InChIInChI=1S/C19H18N6O3/c1-4-24(5-2)15-6-7-17(18(10-15)28-3)22-23-19-13(11-20)8-16(25(26)27)9-14(19)12-21/h6-10H,4-5H2,1-3H3/b23-22+
InChIKeyUKLOVIZILBCTFK-GHVJWSGMSA-N
MW378.39 g/mol
LogP4.61
Rot. Bonds7

About 2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile

2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile (PubChem CID 20605739) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile
PubChem CID20605739
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile
SMILESCCN(CC)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2C#N)c(OC)c1
InChIInChI=1S/C19H18N6O3/c1-4-24(5-2)15-6-7-17(18(10-15)28-3)22-23-19-13(11-20)8-16(25(26)27)9-14(19)12-21/h6-10H,4-5H2,1-3H3/b23-22+
InChIKeyUKLOVIZILBCTFK-GHVJWSGMSA-N
XLogP4.61
TPSA127.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642
methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate
CID 21413081
N-[5-[bis(prop-2-enyl)amino]-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 14512284
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)-4-methoxyphenyl]acetamide;N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-[ethyl(methyl)amino]-4-methoxyphenyl]acetamide;N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide;N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide;2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile
CID 160939802
5-(diethylamino)-2-[(2-hydroxy-5-nitrophenyl)diazenyl]phenol
CID 135608350
bis(5-(diethylamino)-2-[(2-hydroxy-4-nitrophenyl)diazenyl]phenol);vanadium
CID 171731418
5-(dihexylamino)-2-[(2-methoxy-4-nitrophenyl)diazenyl]phenol
CID 163433155
N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide
CID 59434930
N-[5-[bis(prop-2-enyl)amino]-2-[(2-cyano-4,6-dinitrophenyl)diazenyl]phenyl]acetamide
CID 101054953
N-[5-(diethylamino)-2-[(2,6-dimethanimidoyl-4-nitrophenyl)diazenyl]phenyl]-2-methylpropanamide
CID 3086017
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide
CID 88695791
sodium [(2-methoxy-4-nitrophenyl)diazenyl]cyanamide
CID 170844614

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile?
The IUPAC name of 2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile (CID 20605739) is 2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile is CCN(CC)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2C#N)c(OC)c1.
What is the InChIKey of 2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile?
The InChIKey is UKLOVIZILBCTFK-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-4-24(5-2)15-6-7-17(18(10-15)28-3)22-23-19-13(11-20)8-16(25(26)27)9-14(19)12-21/h6-10H,4-5H2,1-3H3/b23-22+.
What are the key properties of 2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile?
2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile has a molecular weight of 378.39 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)-2-methoxyphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 20605739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).