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

C20H12N4O2 — CID 880727

IUPAC2-amino-4-(3-nitrophenyl)-6-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2cccc([N+](=O)[O-])c2)c(C#N)c1N
InChIInChI=1S/C20H12N4O2/c21-11-18-16(13-5-2-1-3-6-13)10-17(19(12-22)20(18)23)14-7-4-8-15(9-14)24(25)26/h1-10H,23H2
InChIKeyAKKYIYHBZRIQEI-UHFFFAOYSA-N
MW340.34 g/mol
LogP4.25
Rot. Bonds3

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

2-amino-4-(3-nitrophenyl)-6-phenylbenzene-1,3-dicarbonitrile (PubChem CID 880727) has the molecular formula C20H12N4O2 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-amino-4-(3-nitrophenyl)-6-phenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-nitrophenyl)-6-phenylbenzene-1,3-dicarbonitrile
PubChem CID880727
Molecular FormulaC20H12N4O2
Molecular Weight340.34 g/mol
Exact Mass340.10
IUPAC Name2-amino-4-(3-nitrophenyl)-6-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2cccc([N+](=O)[O-])c2)c(C#N)c1N
InChIInChI=1S/C20H12N4O2/c21-11-18-16(13-5-2-1-3-6-13)10-17(19(12-22)20(18)23)14-7-4-8-15(9-14)24(25)26/h1-10H,23H2
InChIKeyAKKYIYHBZRIQEI-UHFFFAOYSA-N
XLogP4.25
TPSA116.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 54.25
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-nitrophenyl)-6-phenylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-(3-nitrophenyl)-6-phenylbenzene-1,3-dicarbonitrile (CID 880727) is 2-amino-4-(3-nitrophenyl)-6-phenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(3-nitrophenyl)-6-phenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-(3-nitrophenyl)-6-phenylbenzene-1,3-dicarbonitrile is N#Cc1c(-c2ccccc2)cc(-c2cccc([N+](=O)[O-])c2)c(C#N)c1N.
What is the InChIKey of 2-amino-4-(3-nitrophenyl)-6-phenylbenzene-1,3-dicarbonitrile?
The InChIKey is AKKYIYHBZRIQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O2/c21-11-18-16(13-5-2-1-3-6-13)10-17(19(12-22)20(18)23)14-7-4-8-15(9-14)24(25)26/h1-10H,23H2.
What are the key properties of 2-amino-4-(3-nitrophenyl)-6-phenylbenzene-1,3-dicarbonitrile?
2-amino-4-(3-nitrophenyl)-6-phenylbenzene-1,3-dicarbonitrile has a molecular weight of 340.34 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-nitrophenyl)-6-phenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 880727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).