1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxypyridin-2-one

C14H12ClNO4 — CID 72839767

IUPAC1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxypyridin-2-one
SMILESCOc1cccn(Cc2cc3c(cc2Cl)OCO3)c1=O
InChIInChI=1S/C14H12ClNO4/c1-18-11-3-2-4-16(14(11)17)7-9-5-12-13(6-10(9)15)20-8-19-12/h2-6H,7-8H2,1H3
InChIKeyLKCYEXFNPYDMGP-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.29
Rot. Bonds3

About 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxypyridin-2-one

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxypyridin-2-one (PubChem CID 72839767) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxypyridin-2-one.

Molecular Properties

Compound Name1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxypyridin-2-one
PubChem CID72839767
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Name1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxypyridin-2-one
SMILESCOc1cccn(Cc2cc3c(cc2Cl)OCO3)c1=O
InChIInChI=1S/C14H12ClNO4/c1-18-11-3-2-4-16(14(11)17)7-9-5-12-13(6-10(9)15)20-8-19-12/h2-6H,7-8H2,1H3
InChIKeyLKCYEXFNPYDMGP-UHFFFAOYSA-N
XLogP2.29
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxypyridin-2-one?
The IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxypyridin-2-one (CID 72839767) is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxypyridin-2-one.
What is the SMILES notation for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxypyridin-2-one?
The canonical SMILES for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxypyridin-2-one is COc1cccn(Cc2cc3c(cc2Cl)OCO3)c1=O.
What is the InChIKey of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxypyridin-2-one?
The InChIKey is LKCYEXFNPYDMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4/c1-18-11-3-2-4-16(14(11)17)7-9-5-12-13(6-10(9)15)20-8-19-12/h2-6H,7-8H2,1H3.
What are the key properties of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxypyridin-2-one?
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxypyridin-2-one has a molecular weight of 293.71 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxypyridin-2-one is sourced from PubChem (CID 72839767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).