N-(3-chlorophenyl)-2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)acetamide

C16H11ClN4O — CID 5294167

IUPACN-(3-chlorophenyl)-2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)acetamide
SMILESN#CC(C(=O)Nc1cccc(Cl)c1)=C1Nc2ccccc2N1
InChIInChI=1S/C16H11ClN4O/c17-10-4-3-5-11(8-10)19-16(22)12(9-18)15-20-13-6-1-2-7-14(13)21-15/h1-8,20-21H,(H,19,22)
InChIKeyWVJLUCPGERIOLC-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.55
Rot. Bonds2

About N-(3-chlorophenyl)-2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)acetamide

N-(3-chlorophenyl)-2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)acetamide (PubChem CID 5294167) has the molecular formula C16H11ClN4O and a molecular weight of 310.74 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)acetamide
PubChem CID5294167
Molecular FormulaC16H11ClN4O
Molecular Weight310.74 g/mol
Exact Mass310.06
IUPAC NameN-(3-chlorophenyl)-2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)acetamide
SMILESN#CC(C(=O)Nc1cccc(Cl)c1)=C1Nc2ccccc2N1
InChIInChI=1S/C16H11ClN4O/c17-10-4-3-5-11(8-10)19-16(22)12(9-18)15-20-13-6-1-2-7-14(13)21-15/h1-8,20-21H,(H,19,22)
InChIKeyWVJLUCPGERIOLC-UHFFFAOYSA-N
XLogP3.55
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(3-chlorophenyl)-2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)acetamide 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 N-(3-chlorophenyl)-2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)acetamide (CID 5294167) is N-(3-chlorophenyl)-2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)acetamide is N#CC(C(=O)Nc1cccc(Cl)c1)=C1Nc2ccccc2N1.
What is the InChIKey of N-(3-chlorophenyl)-2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)acetamide?
The InChIKey is WVJLUCPGERIOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O/c17-10-4-3-5-11(8-10)19-16(22)12(9-18)15-20-13-6-1-2-7-14(13)21-15/h1-8,20-21H,(H,19,22).
What are the key properties of N-(3-chlorophenyl)-2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)acetamide?
N-(3-chlorophenyl)-2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)acetamide has a molecular weight of 310.74 g/mol, XLogP of 3.55, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)acetamide is sourced from PubChem (CID 5294167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).