2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile

C21H14N4O2 — CID 2772313

IUPAC2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile
SMILESCc1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)c(C#N)c(N)c2C#N)cc1
InChIInChI=1S/C21H14N4O2/c1-13-5-7-14(8-6-13)17-10-18(20(12-23)21(24)19(17)11-22)15-3-2-4-16(9-15)25(26)27/h2-10H,24H2,1H3
InChIKeyPNNKAMLGKCOZKM-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.56
Rot. Bonds3

About 2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile

2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile (PubChem CID 2772313) has the molecular formula C21H14N4O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile
PubChem CID2772313
Molecular FormulaC21H14N4O2
Molecular Weight354.37 g/mol
Exact Mass354.11
IUPAC Name2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile
SMILESCc1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)c(C#N)c(N)c2C#N)cc1
InChIInChI=1S/C21H14N4O2/c1-13-5-7-14(8-6-13)17-10-18(20(12-23)21(24)19(17)11-22)15-3-2-4-16(9-15)25(26)27/h2-10H,24H2,1H3
InChIKeyPNNKAMLGKCOZKM-UHFFFAOYSA-N
XLogP4.56
TPSA116.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile
CID 880489
2-amino-4-(3-methylphenyl)-6-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5209576
2-amino-6-(4-chlorophenyl)-4-(3-nitrophenyl)pyridin-1-ium-3-carbonitrile
CID 7378069
2-amino-6-(2-methylphenyl)-4-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5230184
2-amino-4-(3-nitrophenyl)thiophene-3-carbonitrile
CID 16790602
2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile
CID 154734310
2-amino-6-(3-nitrophenyl)-4-pyridin-4-ylpyridine-3-carbonitrile
CID 5254077
4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide
CID 15304860
4,6-bis(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656735
2-amino-4-(3-methoxyphenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 5253696
2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile
CID 3121095
2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5254075

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile (CID 2772313) is 2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile is Cc1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)c(C#N)c(N)c2C#N)cc1.
What is the InChIKey of 2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile?
The InChIKey is PNNKAMLGKCOZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2/c1-13-5-7-14(8-6-13)17-10-18(20(12-23)21(24)19(17)11-22)15-3-2-4-16(9-15)25(26)27/h2-10H,24H2,1H3.
What are the key properties of 2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile?
2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile has a molecular weight of 354.37 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 2772313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).