3-(2-chlorophenyl)prop-2-enamide

C9H8ClNO — CID 966068

IUPAC3-(2-chlorophenyl)prop-2-enamide
SMILESNC(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C9H8ClNO/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H2,11,12)
InChIKeyJJZQEOQDMGBGGF-UHFFFAOYSA-N
MW181.62 g/mol
LogP1.84
Rot. Bonds2

About 3-(2-chlorophenyl)prop-2-enamide

3-(2-chlorophenyl)prop-2-enamide (PubChem CID 966068) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)prop-2-enamide
PubChem CID966068
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name3-(2-chlorophenyl)prop-2-enamide
SMILESNC(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C9H8ClNO/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H2,11,12)
InChIKeyJJZQEOQDMGBGGF-UHFFFAOYSA-N
XLogP1.84
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)prop-2-enamide (CID 966068) is 3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)prop-2-enamide is NC(=O)C=Cc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is JJZQEOQDMGBGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H2,11,12).
What are the key properties of 3-(2-chlorophenyl)prop-2-enamide?
3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 181.62 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 966068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).