5-amino-1-[(E)-3-chloroprop-2-enyl]-4-methylpyridin-2-one

C9H11ClN2O — CID 107900585

IUPAC5-amino-1-[(E)-3-chloroprop-2-enyl]-4-methylpyridin-2-one
SMILESCc1cc(=O)n(C/C=C/Cl)cc1N
InChIInChI=1S/C9H11ClN2O/c1-7-5-9(13)12(4-2-3-10)6-8(7)11/h2-3,5-6H,4,11H2,1H3/b3-2+
InChIKeyXQOVXKXXLLVCPR-NSCUHMNNSA-N
MW198.65 g/mol
LogP1.49
Rot. Bonds2

About 5-amino-1-[(E)-3-chloroprop-2-enyl]-4-methylpyridin-2-one

5-amino-1-[(E)-3-chloroprop-2-enyl]-4-methylpyridin-2-one (PubChem CID 107900585) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 5-amino-1-[(E)-3-chloroprop-2-enyl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name5-amino-1-[(E)-3-chloroprop-2-enyl]-4-methylpyridin-2-one
PubChem CID107900585
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name5-amino-1-[(E)-3-chloroprop-2-enyl]-4-methylpyridin-2-one
SMILESCc1cc(=O)n(C/C=C/Cl)cc1N
InChIInChI=1S/C9H11ClN2O/c1-7-5-9(13)12(4-2-3-10)6-8(7)11/h2-3,5-6H,4,11H2,1H3/b3-2+
InChIKeyXQOVXKXXLLVCPR-NSCUHMNNSA-N
XLogP1.49
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-amino-1-[(E)-3-chloroprop-2-enyl]-4-methylpyridin-2-one 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 5-amino-1-[(E)-3-chloroprop-2-enyl]-4-methylpyridin-2-one?
The IUPAC name of 5-amino-1-[(E)-3-chloroprop-2-enyl]-4-methylpyridin-2-one (CID 107900585) is 5-amino-1-[(E)-3-chloroprop-2-enyl]-4-methylpyridin-2-one.
What is the SMILES notation for 5-amino-1-[(E)-3-chloroprop-2-enyl]-4-methylpyridin-2-one?
The canonical SMILES for 5-amino-1-[(E)-3-chloroprop-2-enyl]-4-methylpyridin-2-one is Cc1cc(=O)n(C/C=C/Cl)cc1N.
What is the InChIKey of 5-amino-1-[(E)-3-chloroprop-2-enyl]-4-methylpyridin-2-one?
The InChIKey is XQOVXKXXLLVCPR-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-7-5-9(13)12(4-2-3-10)6-8(7)11/h2-3,5-6H,4,11H2,1H3/b3-2+.
What are the key properties of 5-amino-1-[(E)-3-chloroprop-2-enyl]-4-methylpyridin-2-one?
5-amino-1-[(E)-3-chloroprop-2-enyl]-4-methylpyridin-2-one has a molecular weight of 198.65 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(E)-3-chloroprop-2-enyl]-4-methylpyridin-2-one is sourced from PubChem (CID 107900585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).