4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile

C15H11N3O2 — CID 622181

IUPAC4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile
SMILESCc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C15H11N3O2/c1-11-2-7-14(18(19)20)8-15(11)17-10-13-5-3-12(9-16)4-6-13/h2-8,10H,1H3/b17-10+
InChIKeyVZGNZERMIVFIHU-LICLKQGHSA-N
MW265.27 g/mol
LogP3.53
Rot. Bonds3

About 4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile

4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile (PubChem CID 622181) has the molecular formula C15H11N3O2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile
PubChem CID622181
Molecular FormulaC15H11N3O2
Molecular Weight265.27 g/mol
Exact Mass265.09
IUPAC Name4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile
SMILESCc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C15H11N3O2/c1-11-2-7-14(18(19)20)8-15(11)17-10-13-5-3-12(9-16)4-6-13/h2-8,10H,1H3/b17-10+
InChIKeyVZGNZERMIVFIHU-LICLKQGHSA-N
XLogP3.53
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 53.53
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

N-(2-methyl-5-nitrophenyl)ethanimine
CID 52920639
4-[(2-nitrophenyl)iminomethyl]benzonitrile
CID 11594011
N-(2,4-dimethylphenyl)-1-(4-nitrophenyl)methanimine
CID 792021
2-[(4-methylphenyl)methylideneamino]-4-nitrophenol
CID 690997
1-(4-chlorophenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 5036579
N-(3-chloro-4-methylphenyl)-1-(4-nitrophenyl)methanimine
CID 690795
4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol
CID 4006870
4-[(3-nitrophenyl)methylideneamino]benzonitrile
CID 67289282
1-(4-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 3904507
1-anthracen-9-yl-N-(2-methyl-5-nitrophenyl)methanimine
CID 932242
N-(5-chloro-2-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126209083
2-(2-methyl-5-nitrophenyl)guanidine
CID 11528992

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile?
The IUPAC name of 4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile (CID 622181) is 4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile?
The canonical SMILES for 4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile is Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile?
The InChIKey is VZGNZERMIVFIHU-LICLKQGHSA-N. The full InChI is InChI=1S/C15H11N3O2/c1-11-2-7-14(18(19)20)8-15(11)17-10-13-5-3-12(9-16)4-6-13/h2-8,10H,1H3/b17-10+.
What are the key properties of 4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile?
4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile has a molecular weight of 265.27 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile is sourced from PubChem (CID 622181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).