phenyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate

C14H8BrNO4 — CID 917552

IUPACphenyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate
SMILESO=C(Oc1ccccc1)n1c(=O)oc2cc(Br)ccc21
InChIInChI=1S/C14H8BrNO4/c15-9-6-7-11-12(8-9)20-14(18)16(11)13(17)19-10-4-2-1-3-5-10/h1-8H
InChIKeyCMYHAEWMMNBGHE-UHFFFAOYSA-N
MW334.13 g/mol
LogP3.40
Rot. Bonds1

About phenyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate

phenyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate (PubChem CID 917552) has the molecular formula C14H8BrNO4 and a molecular weight of 334.13 g/mol. Its IUPAC name is phenyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate.

Molecular Properties

Compound Namephenyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate
PubChem CID917552
Molecular FormulaC14H8BrNO4
Molecular Weight334.13 g/mol
Exact Mass332.96
IUPAC Namephenyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate
SMILESO=C(Oc1ccccc1)n1c(=O)oc2cc(Br)ccc21
InChIInChI=1S/C14H8BrNO4/c15-9-6-7-11-12(8-9)20-14(18)16(11)13(17)19-10-4-2-1-3-5-10/h1-8H
InChIKeyCMYHAEWMMNBGHE-UHFFFAOYSA-N
XLogP3.40
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylphenyl) 5-chloro-2-oxo-1,3-benzoxazole-3-carboxylate
CID 90213632
3-(4-bromobenzoyl)-6-chloro-1,3-benzoxazol-2-one
CID 4541089
benzyl 2-oxo-1,3-benzoxazole-3-carboxylate
CID 56688108
3-(2-phenoxyacetyl)-1,3-benzoxazol-2-one
CID 20965391
phenyl 6-amino-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 110721759
phenyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 3605071
6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one
CID 6990516
3-acetyl-6-methyl-1,3-benzoxazol-2-one
CID 59461762
tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate
CID 36697542
4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
CID 135316281
6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one
CID 23908562
6-bromo-3-butyl-1,3-benzoxazol-2-one
CID 3121349

Frequently Asked Questions

What is the IUPAC name of phenyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate?
The IUPAC name of phenyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate (CID 917552) is phenyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate.
What is the SMILES notation for phenyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate?
The canonical SMILES for phenyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate is O=C(Oc1ccccc1)n1c(=O)oc2cc(Br)ccc21.
What is the InChIKey of phenyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate?
The InChIKey is CMYHAEWMMNBGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO4/c15-9-6-7-11-12(8-9)20-14(18)16(11)13(17)19-10-4-2-1-3-5-10/h1-8H.
What are the key properties of phenyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate?
phenyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate has a molecular weight of 334.13 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate is sourced from PubChem (CID 917552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).