3-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]benzonitrile

C12H12N4O2 — CID 70404513

IUPAC3-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN/C2=C\[N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O2/c13-7-10-2-1-3-11(6-10)8-15-5-4-14-12(15)9-16(17)18/h1-3,6,9,14H,4-5,8H2/b12-9+
InChIKeyZMRXZFAELZYEMJ-FMIVXFBMSA-N
MW244.25 g/mol
LogP1.04
Rot. Bonds3

About 3-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]benzonitrile

3-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]benzonitrile (PubChem CID 70404513) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]benzonitrile
PubChem CID70404513
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name3-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN/C2=C\[N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O2/c13-7-10-2-1-3-11(6-10)8-15-5-4-14-12(15)9-16(17)18/h1-3,6,9,14H,4-5,8H2/b12-9+
InChIKeyZMRXZFAELZYEMJ-FMIVXFBMSA-N
XLogP1.04
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
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-[[(2E)-2-(nitromethylidene)imidazolidin-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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]benzonitrile (CID 70404513) is 3-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCN/C2=C\[N+](=O)[O-])c1.
What is the InChIKey of 3-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]benzonitrile?
The InChIKey is ZMRXZFAELZYEMJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H12N4O2/c13-7-10-2-1-3-11(6-10)8-15-5-4-14-12(15)9-16(17)18/h1-3,6,9,14H,4-5,8H2/b12-9+.
What are the key properties of 3-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]benzonitrile?
3-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]benzonitrile has a molecular weight of 244.25 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70404513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).