3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile

C17H12N4O2 — CID 82561642

IUPAC3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccnc2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H12N4O2/c18-11-13-2-1-3-14(10-13)12-20-9-8-19-17(20)15-4-6-16(7-5-15)21(22)23/h1-10H,12H2
InChIKeyBXWJWNHIXXKKGF-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.38
Rot. Bonds4

About 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile

3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile (PubChem CID 82561642) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile
PubChem CID82561642
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccnc2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H12N4O2/c18-11-13-2-1-3-14(10-13)12-20-9-8-19-17(20)15-4-6-16(7-5-15)21(22)23/h1-10H,12H2
InChIKeyBXWJWNHIXXKKGF-UHFFFAOYSA-N
XLogP3.38
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-phenylimidazol-1-yl)methyl]benzonitrile
CID 61071786
3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560637
3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile
CID 82561650
3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 62221228
3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile
CID 82561634
3-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile
CID 82561567
2-(2-bromophenyl)-1-[(3-nitrophenyl)methyl]imidazole
CID 82562245
3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzonitrile
CID 82561391
2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 62313331
3-[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile
CID 155910347
1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile
CID 114652578
1-[(3-cyanophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 103893869

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile (CID 82561642) is 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2ccnc2-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile?
The InChIKey is BXWJWNHIXXKKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c18-11-13-2-1-3-14(10-13)12-20-9-8-19-17(20)15-4-6-16(7-5-15)21(22)23/h1-10H,12H2.
What are the key properties of 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile?
3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile has a molecular weight of 304.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 82561642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).