4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide

C12H11ClN2O — CID 110192763

IUPAC4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide
SMILESCC(C)=C(C#N)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O/c1-8(2)11(7-14)15-12(16)9-3-5-10(13)6-4-9/h3-6H,1-2H3,(H,15,16)
InChIKeyKUIOVRSQCXBLKY-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.89
Rot. Bonds2

About 4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide

4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide (PubChem CID 110192763) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide
PubChem CID110192763
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide
SMILESCC(C)=C(C#N)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O/c1-8(2)11(7-14)15-12(16)9-3-5-10(13)6-4-9/h3-6H,1-2H3,(H,15,16)
InChIKeyKUIOVRSQCXBLKY-UHFFFAOYSA-N
XLogP2.89
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide?
The IUPAC name of 4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide (CID 110192763) is 4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide.
What is the SMILES notation for 4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide?
The canonical SMILES for 4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide is CC(C)=C(C#N)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide?
The InChIKey is KUIOVRSQCXBLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-8(2)11(7-14)15-12(16)9-3-5-10(13)6-4-9/h3-6H,1-2H3,(H,15,16).
What are the key properties of 4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide?
4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide has a molecular weight of 234.69 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide is sourced from PubChem (CID 110192763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).