(1-methyl-2-oxo-3-pyridinyl)methyl acetate

C9H11NO3 — CID 165348634

IUPAC(1-methyl-2-oxo-3-pyridinyl)methyl acetate
SMILESCC(=O)OCc1cccn(C)c1=O
InChIInChI=1S/C9H11NO3/c1-7(11)13-6-8-4-3-5-10(2)9(8)12/h3-5H,6H2,1-2H3
InChIKeyWXJAYWSJAWCXCQ-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.45
Rot. Bonds2

About (1-methyl-2-oxo-3-pyridinyl)methyl acetate

(1-methyl-2-oxo-3-pyridinyl)methyl acetate (PubChem CID 165348634) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (1-methyl-2-oxo-3-pyridinyl)methyl acetate.

Molecular Properties

Compound Name(1-methyl-2-oxo-3-pyridinyl)methyl acetate
PubChem CID165348634
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(1-methyl-2-oxo-3-pyridinyl)methyl acetate
SMILESCC(=O)OCc1cccn(C)c1=O
InChIInChI=1S/C9H11NO3/c1-7(11)13-6-8-4-3-5-10(2)9(8)12/h3-5H,6H2,1-2H3
InChIKeyWXJAYWSJAWCXCQ-UHFFFAOYSA-N
XLogP0.45
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-oxo-3-pyridinyl)methyl acetate?
The IUPAC name of (1-methyl-2-oxo-3-pyridinyl)methyl acetate (CID 165348634) is (1-methyl-2-oxo-3-pyridinyl)methyl acetate.
What is the SMILES notation for (1-methyl-2-oxo-3-pyridinyl)methyl acetate?
The canonical SMILES for (1-methyl-2-oxo-3-pyridinyl)methyl acetate is CC(=O)OCc1cccn(C)c1=O.
What is the InChIKey of (1-methyl-2-oxo-3-pyridinyl)methyl acetate?
The InChIKey is WXJAYWSJAWCXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-7(11)13-6-8-4-3-5-10(2)9(8)12/h3-5H,6H2,1-2H3.
What are the key properties of (1-methyl-2-oxo-3-pyridinyl)methyl acetate?
(1-methyl-2-oxo-3-pyridinyl)methyl acetate has a molecular weight of 181.19 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-oxo-3-pyridinyl)methyl acetate is sourced from PubChem (CID 165348634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).