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

C16H13NO4 — CID 43339539

IUPAC6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one
SMILESCOc1cccc(C(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C16H13NO4/c1-20-12-4-2-3-10(7-12)16(19)11-5-6-14-13(8-11)17-15(18)9-21-14/h2-8H,9H2,1H3,(H,17,18)
InChIKeyQWJAHFNXNKLVQJ-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.26
Rot. Bonds3

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

6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one (PubChem CID 43339539) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one
PubChem CID43339539
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one
SMILESCOc1cccc(C(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C16H13NO4/c1-20-12-4-2-3-10(7-12)16(19)11-5-6-14-13(8-11)17-15(18)9-21-14/h2-8H,9H2,1H3,(H,17,18)
InChIKeyQWJAHFNXNKLVQJ-UHFFFAOYSA-N
XLogP2.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one
CID 43161468
6-methoxy-4H-1,4-benzoxazin-3-one
CID 13204952
N-(3-methoxyphenyl)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110345004
6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339523
6-[4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 138688442
2-(3-methoxyanilino)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9039455
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
N-[2-(4-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763772
N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937
1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile
CID 116920862

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one (CID 43339539) is 6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one is COc1cccc(C(=O)c2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of 6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is QWJAHFNXNKLVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-20-12-4-2-3-10(7-12)16(19)11-5-6-14-13(8-11)17-15(18)9-21-14/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one?
6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 283.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43339539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).