1-butyl-3-(chloromethyl)pyridin-2-one

C10H14ClNO — CID 22266503

IUPAC1-butyl-3-(chloromethyl)pyridin-2-one
SMILESCCCCn1cccc(CCl)c1=O
InChIInChI=1S/C10H14ClNO/c1-2-3-6-12-7-4-5-9(8-11)10(12)13/h4-5,7H,2-3,6,8H2,1H3
InChIKeyKNZXPBGIOFZZLB-UHFFFAOYSA-N
MW199.68 g/mol
LogP2.39
Rot. Bonds4

About 1-butyl-3-(chloromethyl)pyridin-2-one

1-butyl-3-(chloromethyl)pyridin-2-one (PubChem CID 22266503) has the molecular formula C10H14ClNO and a molecular weight of 199.68 g/mol. Its IUPAC name is 1-butyl-3-(chloromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-butyl-3-(chloromethyl)pyridin-2-one
PubChem CID22266503
Molecular FormulaC10H14ClNO
Molecular Weight199.68 g/mol
Exact Mass199.08
IUPAC Name1-butyl-3-(chloromethyl)pyridin-2-one
SMILESCCCCn1cccc(CCl)c1=O
InChIInChI=1S/C10H14ClNO/c1-2-3-6-12-7-4-5-9(8-11)10(12)13/h4-5,7H,2-3,6,8H2,1H3
InChIKeyKNZXPBGIOFZZLB-UHFFFAOYSA-N
XLogP2.39
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(chloromethyl)pyridin-2-one?
The IUPAC name of 1-butyl-3-(chloromethyl)pyridin-2-one (CID 22266503) is 1-butyl-3-(chloromethyl)pyridin-2-one.
What is the SMILES notation for 1-butyl-3-(chloromethyl)pyridin-2-one?
The canonical SMILES for 1-butyl-3-(chloromethyl)pyridin-2-one is CCCCn1cccc(CCl)c1=O.
What is the InChIKey of 1-butyl-3-(chloromethyl)pyridin-2-one?
The InChIKey is KNZXPBGIOFZZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO/c1-2-3-6-12-7-4-5-9(8-11)10(12)13/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 1-butyl-3-(chloromethyl)pyridin-2-one?
1-butyl-3-(chloromethyl)pyridin-2-one has a molecular weight of 199.68 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(chloromethyl)pyridin-2-one is sourced from PubChem (CID 22266503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).