3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one

C14H7BrClNO3 — CID 4541089

IUPAC3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one
SMILESO=C(c1ccc(Br)cc1)n1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C14H7BrClNO3/c15-9-3-1-8(2-4-9)13(18)17-11-6-5-10(16)7-12(11)20-14(17)19/h1-7H
InChIKeyLBKVHKIOKZDDSL-UHFFFAOYSA-N
MW352.57 g/mol
LogP3.70
Rot. Bonds1

About 3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one

3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one (PubChem CID 4541089) has the molecular formula C14H7BrClNO3 and a molecular weight of 352.57 g/mol. Its IUPAC name is 3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one
PubChem CID4541089
Molecular FormulaC14H7BrClNO3
Molecular Weight352.57 g/mol
Exact Mass350.93
IUPAC Name3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one
SMILESO=C(c1ccc(Br)cc1)n1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C14H7BrClNO3/c15-9-3-1-8(2-4-9)13(18)17-11-6-5-10(16)7-12(11)20-14(17)19/h1-7H
InChIKeyLBKVHKIOKZDDSL-UHFFFAOYSA-N
XLogP3.70
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)-(4-methylphenyl)methanone
CID 4670762
3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one
CID 10389998
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
phenyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate
CID 917552
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methylacetamide
CID 8986285
6-amino-3-(2,3-dimethylquinoxaline-6-carbonyl)-1,3-benzoxazol-2-one
CID 110662069
3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062852
N-(4-acetylphenyl)-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 8986207
methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
CID 657975
6-bromo-9-(4-bromobenzoyl)-3,4-dihydro-2H-carbazol-1-one
CID 143235078
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 20949278
4-bromo-N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)benzamide
CID 50796749

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one?
The IUPAC name of 3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one (CID 4541089) is 3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one is O=C(c1ccc(Br)cc1)n1c(=O)oc2cc(Cl)ccc21.
What is the InChIKey of 3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one?
The InChIKey is LBKVHKIOKZDDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClNO3/c15-9-3-1-8(2-4-9)13(18)17-11-6-5-10(16)7-12(11)20-14(17)19/h1-7H.
What are the key properties of 3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one?
3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one has a molecular weight of 352.57 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one is sourced from PubChem (CID 4541089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).