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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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).