4-[(2-nitrophenyl)iminomethyl]benzonitrile

C14H9N3O2 — CID 11594011

IUPAC4-[(2-nitrophenyl)iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H9N3O2/c15-9-11-5-7-12(8-6-11)10-16-13-3-1-2-4-14(13)17(18)19/h1-8,10H/b16-10+
InChIKeyBPDUNPJQJVTCGW-MHWRWJLKSA-N
MW251.25 g/mol
LogP3.22
Rot. Bonds3

About 4-[(2-nitrophenyl)iminomethyl]benzonitrile

4-[(2-nitrophenyl)iminomethyl]benzonitrile (PubChem CID 11594011) has the molecular formula C14H9N3O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 4-[(2-nitrophenyl)iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-nitrophenyl)iminomethyl]benzonitrile
PubChem CID11594011
Molecular FormulaC14H9N3O2
Molecular Weight251.25 g/mol
Exact Mass251.07
IUPAC Name4-[(2-nitrophenyl)iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H9N3O2/c15-9-11-5-7-12(8-6-11)10-16-13-3-1-2-4-14(13)17(18)19/h1-8,10H/b16-10+
InChIKeyBPDUNPJQJVTCGW-MHWRWJLKSA-N
XLogP3.22
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile
CID 622181
4-[(E)-2-(2-nitrophenyl)ethenyl]benzonitrile
CID 155931404
4-[(2-ethenylphenyl)iminomethyl]benzonitrile
CID 129051370
N-(2-nitrophenyl)-1-pyridin-3-ylmethanimine
CID 19173128
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558
4-[(3-nitrophenyl)methylideneamino]benzonitrile
CID 67289282
N-(2-nitrophenyl)-1-pyridin-2-ylmethanimine
CID 13423752
2-[(4-nitrophenyl)methylideneamino]benzamide
CID 910209
4-[(2-decylphenyl)iminomethyl]benzonitrile
CID 21396736
N-[(Z)-(4-cyanophenyl)methylideneamino]-4-nitrobenzamide
CID 5373177
N-(2,3-dimethyl-4-nitrophenyl)-1-phenylmethanimine
CID 67942352
2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile
CID 71626899

Frequently Asked Questions

What is the IUPAC name of 4-[(2-nitrophenyl)iminomethyl]benzonitrile?
The IUPAC name of 4-[(2-nitrophenyl)iminomethyl]benzonitrile (CID 11594011) is 4-[(2-nitrophenyl)iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(2-nitrophenyl)iminomethyl]benzonitrile?
The canonical SMILES for 4-[(2-nitrophenyl)iminomethyl]benzonitrile is N#Cc1ccc(/C=N/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(2-nitrophenyl)iminomethyl]benzonitrile?
The InChIKey is BPDUNPJQJVTCGW-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H9N3O2/c15-9-11-5-7-12(8-6-11)10-16-13-3-1-2-4-14(13)17(18)19/h1-8,10H/b16-10+.
What are the key properties of 4-[(2-nitrophenyl)iminomethyl]benzonitrile?
4-[(2-nitrophenyl)iminomethyl]benzonitrile has a molecular weight of 251.25 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-nitrophenyl)iminomethyl]benzonitrile is sourced from PubChem (CID 11594011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).