3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid

C12H12BrNO3 — CID 103500360

IUPAC3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1nc2cccc(Br)c2o1
InChIInChI=1S/C12H12BrNO3/c1-6(7(2)12(15)16)11-14-9-5-3-4-8(13)10(9)17-11/h3-7H,1-2H3,(H,15,16)
InChIKeyBNVZOEBPRYBEJZ-UHFFFAOYSA-N
MW298.14 g/mol
LogP3.41
Rot. Bonds3

About 3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid

3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid (PubChem CID 103500360) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
PubChem CID103500360
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1nc2cccc(Br)c2o1
InChIInChI=1S/C12H12BrNO3/c1-6(7(2)12(15)16)11-14-9-5-3-4-8(13)10(9)17-11/h3-7H,1-2H3,(H,15,16)
InChIKeyBNVZOEBPRYBEJZ-UHFFFAOYSA-N
XLogP3.41
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-bromo-1,3-benzoxazol-2-yl)propanoic acid
CID 83866963
7-bromo-2-(difluoromethyl)-1,3-benzoxazole
CID 131119022
2-(7-fluoro-1,3-benzoxazol-2-yl)propanoic acid
CID 83859229
4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine
CID 104685987
1-(2-propan-2-yl-1,3-benzoxazol-7-yl)ethanone
CID 82230213
2-amino-2-(7-bromo-1,3-benzoxazol-2-yl)acetonitrile
CID 130132782
7-bromo-2-fluoro-1,3-benzoxazole
CID 131072299
potassium 7-bromo-1,3-benzoxazole-2-carboxylate
CID 162763817
3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
CID 103500341
3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 81496922
ethyl 7-bromo-1,3-benzoxazole-2-carboxylate
CID 130133419
7-bromo-1,3-benzoxazole-2-carbaldehyde
CID 53408473

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid?
The IUPAC name of 3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid (CID 103500360) is 3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid?
The canonical SMILES for 3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid is CC(C(=O)O)C(C)c1nc2cccc(Br)c2o1.
What is the InChIKey of 3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid?
The InChIKey is BNVZOEBPRYBEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-6(7(2)12(15)16)11-14-9-5-3-4-8(13)10(9)17-11/h3-7H,1-2H3,(H,15,16).
What are the key properties of 3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid?
3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid has a molecular weight of 298.14 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-1,3-benzoxazol-2-yl)-2-methylbutanoic acid is sourced from PubChem (CID 103500360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).