6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one

C16H13NO3 — CID 43161468

IUPAC6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(C(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C16H13NO3/c1-10-3-2-4-11(7-10)16(19)12-5-6-14-13(8-12)17-15(18)9-20-14/h2-8H,9H2,1H3,(H,17,18)
InChIKeyVLMVEJDSRSYLFU-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.56
Rot. Bonds2

About 6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one

6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one (PubChem CID 43161468) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one
PubChem CID43161468
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(C(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C16H13NO3/c1-10-3-2-4-11(7-10)16(19)12-5-6-14-13(8-12)17-15(18)9-20-14/h2-8H,9H2,1H3,(H,17,18)
InChIKeyVLMVEJDSRSYLFU-UHFFFAOYSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339539
6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339523
3-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110789899
6-(2-methylfuran-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463267
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 107998237
7-benzoyl-4H-1,4-benzoxazin-3-one
CID 3087778
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68982207
6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 114021023
6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61098369
6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638104

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one (CID 43161468) is 6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one is Cc1cccc(C(=O)c2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of 6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is VLMVEJDSRSYLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-10-3-2-4-11(7-10)16(19)12-5-6-14-13(8-12)17-15(18)9-20-14/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one?
6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 267.28 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43161468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).