1-acetyl-2-pyridin-3-yl-2H-3,1-benzoxazin-4-one

C15H12N2O3 — CID 3244510

IUPAC1-acetyl-2-pyridin-3-yl-2H-3,1-benzoxazin-4-one
SMILESCC(=O)N1c2ccccc2C(=O)OC1c1cccnc1
InChIInChI=1S/C15H12N2O3/c1-10(18)17-13-7-3-2-6-12(13)15(19)20-14(17)11-5-4-8-16-9-11/h2-9,14H,1H3
InChIKeyONCJMDHCKFQDBF-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.30
Rot. Bonds1

About 1-acetyl-2-pyridin-3-yl-2H-3,1-benzoxazin-4-one

1-acetyl-2-pyridin-3-yl-2H-3,1-benzoxazin-4-one (PubChem CID 3244510) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-acetyl-2-pyridin-3-yl-2H-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name1-acetyl-2-pyridin-3-yl-2H-3,1-benzoxazin-4-one
PubChem CID3244510
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name1-acetyl-2-pyridin-3-yl-2H-3,1-benzoxazin-4-one
SMILESCC(=O)N1c2ccccc2C(=O)OC1c1cccnc1
InChIInChI=1S/C15H12N2O3/c1-10(18)17-13-7-3-2-6-12(13)15(19)20-14(17)11-5-4-8-16-9-11/h2-9,14H,1H3
InChIKeyONCJMDHCKFQDBF-UHFFFAOYSA-N
XLogP2.30
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-pyridin-3-yl-2H-3,1-benzoxazin-4-one?
The IUPAC name of 1-acetyl-2-pyridin-3-yl-2H-3,1-benzoxazin-4-one (CID 3244510) is 1-acetyl-2-pyridin-3-yl-2H-3,1-benzoxazin-4-one.
What is the SMILES notation for 1-acetyl-2-pyridin-3-yl-2H-3,1-benzoxazin-4-one?
The canonical SMILES for 1-acetyl-2-pyridin-3-yl-2H-3,1-benzoxazin-4-one is CC(=O)N1c2ccccc2C(=O)OC1c1cccnc1.
What is the InChIKey of 1-acetyl-2-pyridin-3-yl-2H-3,1-benzoxazin-4-one?
The InChIKey is ONCJMDHCKFQDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-10(18)17-13-7-3-2-6-12(13)15(19)20-14(17)11-5-4-8-16-9-11/h2-9,14H,1H3.
What are the key properties of 1-acetyl-2-pyridin-3-yl-2H-3,1-benzoxazin-4-one?
1-acetyl-2-pyridin-3-yl-2H-3,1-benzoxazin-4-one has a molecular weight of 268.27 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-pyridin-3-yl-2H-3,1-benzoxazin-4-one is sourced from PubChem (CID 3244510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).