6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one

C16H13NO3 — CID 43161901

IUPAC6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(C)c(C(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIInChI=1S/C16H13NO3/c1-9-3-4-10(2)12(7-9)15(18)11-5-6-13-14(8-11)20-16(19)17-13/h3-8H,1-2H3,(H,17,19)
InChIKeyGSIRBARPYGWETN-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.97
Rot. Bonds2

About 6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one

6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one (PubChem CID 43161901) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one
PubChem CID43161901
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(C)c(C(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIInChI=1S/C16H13NO3/c1-9-3-4-10(2)12(7-9)15(18)11-5-6-13-14(8-11)20-16(19)17-13/h3-8H,1-2H3,(H,17,19)
InChIKeyGSIRBARPYGWETN-UHFFFAOYSA-N
XLogP2.97
TPSA63.07 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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2,6-difluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one
CID 82797081
6-(5-amino-2-fluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one
CID 103298323
6-(2,4-difluorobenzoyl)-3H-1,3-benzoxazol-2-one
CID 43161914
6-(4-methoxybenzoyl)-3H-1,3-benzoxazol-2-one
CID 3059536
(4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 57122291
2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
CID 116918130
6-(4-bromo-3-chlorobenzoyl)-3H-1,3-benzoxazol-2-one
CID 81290552
6-(3-chloro-4-fluorobenzoyl)-3H-1,3-benzoxazol-2-one
CID 82875002
(2,5-dimethylphenyl)-(3-fluoro-4-methylphenyl)methanone
CID 43337276
6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one
CID 116827127
(3,4-difluorophenyl)-(2,5-dimethylphenyl)methanone
CID 43337256
N-ethyl-N-(3-methylphenyl)-2-oxo-3H-1,3-benzoxazole-6-carboxamide
CID 110766453

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one (CID 43161901) is 6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one is Cc1ccc(C)c(C(=O)c2ccc3[nH]c(=O)oc3c2)c1.
What is the InChIKey of 6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is GSIRBARPYGWETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-9-3-4-10(2)12(7-9)15(18)11-5-6-13-14(8-11)20-16(19)17-13/h3-8H,1-2H3,(H,17,19).
What are the key properties of 6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one?
6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 267.28 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 43161901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).