3-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propanoic acid

C12H12BrNO3 — CID 82234026

IUPAC3-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propanoic acid
SMILESCc1cc(C)c2nc(CCC(=O)O)oc2c1Br
InChIInChI=1S/C12H12BrNO3/c1-6-5-7(2)11-12(10(6)13)17-8(14-11)3-4-9(15)16/h5H,3-4H2,1-2H3,(H,15,16)
InChIKeyWDPWNUHAGDISGW-UHFFFAOYSA-N
MW298.14 g/mol
LogP3.22
Rot. Bonds3

About 3-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propanoic acid

3-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propanoic acid (PubChem CID 82234026) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 3-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propanoic acid
PubChem CID82234026
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name3-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propanoic acid
SMILESCc1cc(C)c2nc(CCC(=O)O)oc2c1Br
InChIInChI=1S/C12H12BrNO3/c1-6-5-7(2)11-12(10(6)13)17-8(14-11)3-4-9(15)16/h5H,3-4H2,1-2H3,(H,15,16)
InChIKeyWDPWNUHAGDISGW-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)ethanamine
CID 82233461
3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid
CID 82233736
7-bromo-2-(2,2-dimethylpropyl)-4,6-dimethyl-1,3-benzoxazole
CID 82233986
3-(4-bromo-3,5-dimethylphenyl)propanoic acid
CID 84805494
3-[5-(3,4-dimethylphenyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid
CID 82089801
7-bromo-4,6-dimethyl-2-phenyl-1,3-benzoxazole
CID 82234163
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 103083488
3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid
CID 43554566
7-bromo-2-cyclopentyl-4,6-dimethyl-1,3-benzoxazole
CID 82233933
4-(2-carboxyethyl)-5-oxa-3,10,16-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,8,10,12,14-heptaene-9,13,15-tricarboxylic acid
CID 135504705
4-(3-bromo-1,2,4-oxadiazol-5-yl)butanoic acid
CID 82389565
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propanoic acid?
The IUPAC name of 3-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propanoic acid (CID 82234026) is 3-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propanoic acid?
The canonical SMILES for 3-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propanoic acid is Cc1cc(C)c2nc(CCC(=O)O)oc2c1Br.
What is the InChIKey of 3-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propanoic acid?
The InChIKey is WDPWNUHAGDISGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-6-5-7(2)11-12(10(6)13)17-8(14-11)3-4-9(15)16/h5H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propanoic acid?
3-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propanoic acid has a molecular weight of 298.14 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propanoic acid is sourced from PubChem (CID 82234026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).