3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid

C12H11Cl2NO3 — CID 107675982

IUPAC3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C12H11Cl2NO3/c1-5(6(2)12(16)17)11-15-9-4-7(13)3-8(14)10(9)18-11/h3-6H,1-2H3,(H,16,17)
InChIKeyTZJPQPIVZNZEFK-UHFFFAOYSA-N
MW288.13 g/mol
LogP3.96
Rot. Bonds3

About 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid

3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid (PubChem CID 107675982) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
PubChem CID107675982
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Name3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C12H11Cl2NO3/c1-5(6(2)12(16)17)11-15-9-4-7(13)3-8(14)10(9)18-11/h3-6H,1-2H3,(H,16,17)
InChIKeyTZJPQPIVZNZEFK-UHFFFAOYSA-N
XLogP3.96
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid
CID 122048793
(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-(methylamino)butan-1-ol
CID 59902539
3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
CID 107917960
3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
CID 103500341
4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid
CID 66756721
3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 107675946
7-bromo-5-chloro-2-propan-2-yl-1,3-benzoxazole
CID 82095523
1-(5,7-dichloro-1,3-benzoxazol-2-yl)azetidine-3-carboxylic acid
CID 122064411
5,7-dichloro-1,3-benzoxazol-2-amine
CID 46942325
3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 107676406
2-amino-2-(7-chloro-2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 83898908
(1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 107675970

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid?
The IUPAC name of 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid (CID 107675982) is 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid?
The canonical SMILES for 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid is CC(C(=O)O)C(C)c1nc2cc(Cl)cc(Cl)c2o1.
What is the InChIKey of 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid?
The InChIKey is TZJPQPIVZNZEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c1-5(6(2)12(16)17)11-15-9-4-7(13)3-8(14)10(9)18-11/h3-6H,1-2H3,(H,16,17).
What are the key properties of 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid?
3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid has a molecular weight of 288.13 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid is sourced from PubChem (CID 107675982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).