2-acetyl-4-phenyl-1,4-benzoxazin-3-one

C16H13NO3 — CID 69191965

IUPAC2-acetyl-4-phenyl-1,4-benzoxazin-3-one
SMILESCC(=O)C1Oc2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C16H13NO3/c1-11(18)15-16(19)17(12-7-3-2-4-8-12)13-9-5-6-10-14(13)20-15/h2-10,15H,1H3
InChIKeyKASLCWUOQAVUAN-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.70
Rot. Bonds2

About 2-acetyl-4-phenyl-1,4-benzoxazin-3-one

2-acetyl-4-phenyl-1,4-benzoxazin-3-one (PubChem CID 69191965) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-acetyl-4-phenyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-acetyl-4-phenyl-1,4-benzoxazin-3-one
PubChem CID69191965
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-acetyl-4-phenyl-1,4-benzoxazin-3-one
SMILESCC(=O)C1Oc2ccccc2N(c2ccccc2)C1=O
InChIInChI=1S/C16H13NO3/c1-11(18)15-16(19)17(12-7-3-2-4-8-12)13-9-5-6-10-14(13)20-15/h2-10,15H,1H3
InChIKeyKASLCWUOQAVUAN-UHFFFAOYSA-N
XLogP2.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-phenyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-acetyl-4-phenyl-1,4-benzoxazin-3-one (CID 69191965) is 2-acetyl-4-phenyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-acetyl-4-phenyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-acetyl-4-phenyl-1,4-benzoxazin-3-one is CC(=O)C1Oc2ccccc2N(c2ccccc2)C1=O.
What is the InChIKey of 2-acetyl-4-phenyl-1,4-benzoxazin-3-one?
The InChIKey is KASLCWUOQAVUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-11(18)15-16(19)17(12-7-3-2-4-8-12)13-9-5-6-10-14(13)20-15/h2-10,15H,1H3.
What are the key properties of 2-acetyl-4-phenyl-1,4-benzoxazin-3-one?
2-acetyl-4-phenyl-1,4-benzoxazin-3-one has a molecular weight of 267.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-phenyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 69191965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).