potassium 7-bromo-1,3-benzoxazole-2-carboxylate

C8H3BrKNO3 — CID 162763817

IUPACpotassium 7-bromo-1,3-benzoxazole-2-carboxylate
SMILESO=C([O-])c1nc2cccc(Br)c2o1.[K+]
InChIInChI=1S/C8H4BrNO3.K/c9-4-2-1-3-5-6(4)13-7(10-5)8(11)12;/h1-3H,(H,11,12);/q;+1/p-1
InChIKeyCEXPWNPPGKGZLU-UHFFFAOYSA-M
MW280.12 g/mol
LogP-2.04
Rot. Bonds1

About potassium 7-bromo-1,3-benzoxazole-2-carboxylate

potassium 7-bromo-1,3-benzoxazole-2-carboxylate (PubChem CID 162763817) has the molecular formula C8H3BrKNO3 and a molecular weight of 280.12 g/mol. Its IUPAC name is potassium 7-bromo-1,3-benzoxazole-2-carboxylate.

Molecular Properties

Compound Namepotassium 7-bromo-1,3-benzoxazole-2-carboxylate
PubChem CID162763817
Molecular FormulaC8H3BrKNO3
Molecular Weight280.12 g/mol
Exact Mass278.89
IUPAC Namepotassium 7-bromo-1,3-benzoxazole-2-carboxylate
SMILESO=C([O-])c1nc2cccc(Br)c2o1.[K+]
InChIInChI=1S/C8H4BrNO3.K/c9-4-2-1-3-5-6(4)13-7(10-5)8(11)12;/h1-3H,(H,11,12);/q;+1/p-1
InChIKeyCEXPWNPPGKGZLU-UHFFFAOYSA-M
XLogP-2.04
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 5-2.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7-bromo-1,3-benzoxazole-2-carboxylate
CID 130133419
7-bromo-2-fluoro-1,3-benzoxazole
CID 131072299
7-bromo-1,3-benzoxazole-2-carbaldehyde
CID 53408473
2-(7-bromo-1,3-benzoxazol-2-yl)propanoic acid
CID 83866963
3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
CID 103500360
7-bromo-1,3-benzoxazole-2-sulfonyl chloride
CID 130925383
3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 81496922
1-(7-hydroxy-1,3-benzoxazol-2-yl)ethanone
CID 119005497
7-bromo-2-(difluoromethyl)-1,3-benzoxazole
CID 131119022
2-acetyl-1,3-benzoxazole-7-carboxamide
CID 119020331
2-(7-bromo-1,3-benzoxazol-2-yl)propan-2-amine
CID 81494751
7-bromo-2-methylcyclohepta[d][1,3]oxazol-8-one
CID 14042916

Frequently Asked Questions

What is the IUPAC name of potassium 7-bromo-1,3-benzoxazole-2-carboxylate?
The IUPAC name of potassium 7-bromo-1,3-benzoxazole-2-carboxylate (CID 162763817) is potassium 7-bromo-1,3-benzoxazole-2-carboxylate.
What is the SMILES notation for potassium 7-bromo-1,3-benzoxazole-2-carboxylate?
The canonical SMILES for potassium 7-bromo-1,3-benzoxazole-2-carboxylate is O=C([O-])c1nc2cccc(Br)c2o1.[K+].
What is the InChIKey of potassium 7-bromo-1,3-benzoxazole-2-carboxylate?
The InChIKey is CEXPWNPPGKGZLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H4BrNO3.K/c9-4-2-1-3-5-6(4)13-7(10-5)8(11)12;/h1-3H,(H,11,12);/q;+1/p-1.
What are the key properties of potassium 7-bromo-1,3-benzoxazole-2-carboxylate?
potassium 7-bromo-1,3-benzoxazole-2-carboxylate has a molecular weight of 280.12 g/mol, XLogP of -2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 7-bromo-1,3-benzoxazole-2-carboxylate is sourced from PubChem (CID 162763817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).