2-[4-[(3-nitroanilino)methyl]phenyl]benzonitrile

C20H15N3O2 — CID 127048963

IUPAC2-[4-[(3-nitroanilino)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H15N3O2/c21-13-17-4-1-2-7-20(17)16-10-8-15(9-11-16)14-22-18-5-3-6-19(12-18)23(24)25/h1-12,22H,14H2
InChIKeyFNUVUHDKZCFQMA-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.75
Rot. Bonds5

About 2-[4-[(3-nitroanilino)methyl]phenyl]benzonitrile

2-[4-[(3-nitroanilino)methyl]phenyl]benzonitrile (PubChem CID 127048963) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[4-[(3-nitroanilino)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(3-nitroanilino)methyl]phenyl]benzonitrile
PubChem CID127048963
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name2-[4-[(3-nitroanilino)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H15N3O2/c21-13-17-4-1-2-7-20(17)16-10-8-15(9-11-16)14-22-18-5-3-6-19(12-18)23(24)25/h1-12,22H,14H2
InChIKeyFNUVUHDKZCFQMA-UHFFFAOYSA-N
XLogP4.75
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[4-[(3-nitroanilino)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(3-nitroanilino)methyl]phenyl]benzonitrile (CID 127048963) is 2-[4-[(3-nitroanilino)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(3-nitroanilino)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(3-nitroanilino)methyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[4-[(3-nitroanilino)methyl]phenyl]benzonitrile?
The InChIKey is FNUVUHDKZCFQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c21-13-17-4-1-2-7-20(17)16-10-8-15(9-11-16)14-22-18-5-3-6-19(12-18)23(24)25/h1-12,22H,14H2.
What are the key properties of 2-[4-[(3-nitroanilino)methyl]phenyl]benzonitrile?
2-[4-[(3-nitroanilino)methyl]phenyl]benzonitrile has a molecular weight of 329.36 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-nitroanilino)methyl]phenyl]benzonitrile is sourced from PubChem (CID 127048963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).