2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide

C16H12N4O — CID 5401069

IUPAC2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide
SMILESN#CC(C(=O)Nc1ccccc1)=C1Nc2ccccc2N1
InChIInChI=1S/C16H12N4O/c17-10-12(16(21)18-11-6-2-1-3-7-11)15-19-13-8-4-5-9-14(13)20-15/h1-9,19-20H,(H,18,21)
InChIKeyPERQWGJYVJQSCD-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.90
Rot. Bonds2

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

2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide (PubChem CID 5401069) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide.

Molecular Properties

Compound Name2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide
PubChem CID5401069
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide
SMILESN#CC(C(=O)Nc1ccccc1)=C1Nc2ccccc2N1
InChIInChI=1S/C16H12N4O/c17-10-12(16(21)18-11-6-2-1-3-7-11)15-19-13-8-4-5-9-14(13)20-15/h1-9,19-20H,(H,18,21)
InChIKeyPERQWGJYVJQSCD-UHFFFAOYSA-N
XLogP2.90
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.90
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide?
The IUPAC name of 2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide (CID 5401069) is 2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide.
What is the SMILES notation for 2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide?
The canonical SMILES for 2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide is N#CC(C(=O)Nc1ccccc1)=C1Nc2ccccc2N1.
What is the InChIKey of 2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide?
The InChIKey is PERQWGJYVJQSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c17-10-12(16(21)18-11-6-2-1-3-7-11)15-19-13-8-4-5-9-14(13)20-15/h1-9,19-20H,(H,18,21).
What are the key properties of 2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide?
2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide has a molecular weight of 276.30 g/mol, XLogP of 2.90, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide is sourced from PubChem (CID 5401069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).