1-(4-chlorobutyl)-3-(6-methyl-2-oxo-1H-pyridin-3-yl)pyridin-2-one

C15H17ClN2O2 — CID 87203203

IUPAC1-(4-chlorobutyl)-3-(6-methyl-2-oxo-1H-pyridin-3-yl)pyridin-2-one
SMILESCc1ccc(-c2cccn(CCCCCl)c2=O)c(=O)[nH]1
InChIInChI=1S/C15H17ClN2O2/c1-11-6-7-12(14(19)17-11)13-5-4-10-18(15(13)20)9-3-2-8-16/h4-7,10H,2-3,8-9H2,1H3,(H,17,19)
InChIKeyOHVYBCIYCFMMMZ-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.53
Rot. Bonds5

About 1-(4-chlorobutyl)-3-(6-methyl-2-oxo-1H-pyridin-3-yl)pyridin-2-one

1-(4-chlorobutyl)-3-(6-methyl-2-oxo-1H-pyridin-3-yl)pyridin-2-one (PubChem CID 87203203) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-(4-chlorobutyl)-3-(6-methyl-2-oxo-1H-pyridin-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-(4-chlorobutyl)-3-(6-methyl-2-oxo-1H-pyridin-3-yl)pyridin-2-one
PubChem CID87203203
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name1-(4-chlorobutyl)-3-(6-methyl-2-oxo-1H-pyridin-3-yl)pyridin-2-one
SMILESCc1ccc(-c2cccn(CCCCCl)c2=O)c(=O)[nH]1
InChIInChI=1S/C15H17ClN2O2/c1-11-6-7-12(14(19)17-11)13-5-4-10-18(15(13)20)9-3-2-8-16/h4-7,10H,2-3,8-9H2,1H3,(H,17,19)
InChIKeyOHVYBCIYCFMMMZ-UHFFFAOYSA-N
XLogP2.53
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)-3-(6-methyl-2-oxo-1H-pyridin-3-yl)pyridin-2-one?
The IUPAC name of 1-(4-chlorobutyl)-3-(6-methyl-2-oxo-1H-pyridin-3-yl)pyridin-2-one (CID 87203203) is 1-(4-chlorobutyl)-3-(6-methyl-2-oxo-1H-pyridin-3-yl)pyridin-2-one.
What is the SMILES notation for 1-(4-chlorobutyl)-3-(6-methyl-2-oxo-1H-pyridin-3-yl)pyridin-2-one?
The canonical SMILES for 1-(4-chlorobutyl)-3-(6-methyl-2-oxo-1H-pyridin-3-yl)pyridin-2-one is Cc1ccc(-c2cccn(CCCCCl)c2=O)c(=O)[nH]1.
What is the InChIKey of 1-(4-chlorobutyl)-3-(6-methyl-2-oxo-1H-pyridin-3-yl)pyridin-2-one?
The InChIKey is OHVYBCIYCFMMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-11-6-7-12(14(19)17-11)13-5-4-10-18(15(13)20)9-3-2-8-16/h4-7,10H,2-3,8-9H2,1H3,(H,17,19).
What are the key properties of 1-(4-chlorobutyl)-3-(6-methyl-2-oxo-1H-pyridin-3-yl)pyridin-2-one?
1-(4-chlorobutyl)-3-(6-methyl-2-oxo-1H-pyridin-3-yl)pyridin-2-one has a molecular weight of 292.77 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)-3-(6-methyl-2-oxo-1H-pyridin-3-yl)pyridin-2-one is sourced from PubChem (CID 87203203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).