3-(7-chloro-1,2-benzoxazol-5-yl)-2-methylpropanoic acid

C11H10ClNO3 — CID 83898535

IUPAC3-(7-chloro-1,2-benzoxazol-5-yl)-2-methylpropanoic acid
SMILESCC(Cc1cc(Cl)c2oncc2c1)C(=O)O
InChIInChI=1S/C11H10ClNO3/c1-6(11(14)15)2-7-3-8-5-13-16-10(8)9(12)4-7/h3-6H,2H2,1H3,(H,14,15)
InChIKeyHIRLFHYBLDOJPB-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.74
Rot. Bonds3

About 3-(7-chloro-1,2-benzoxazol-5-yl)-2-methylpropanoic acid

3-(7-chloro-1,2-benzoxazol-5-yl)-2-methylpropanoic acid (PubChem CID 83898535) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 3-(7-chloro-1,2-benzoxazol-5-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(7-chloro-1,2-benzoxazol-5-yl)-2-methylpropanoic acid
PubChem CID83898535
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name3-(7-chloro-1,2-benzoxazol-5-yl)-2-methylpropanoic acid
SMILESCC(Cc1cc(Cl)c2oncc2c1)C(=O)O
InChIInChI=1S/C11H10ClNO3/c1-6(11(14)15)2-7-3-8-5-13-16-10(8)9(12)4-7/h3-6H,2H2,1H3,(H,14,15)
InChIKeyHIRLFHYBLDOJPB-UHFFFAOYSA-N
XLogP2.74
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(3,5-dichlorophenyl)-2-methylpropanoic acid
CID 95001565
3-(4-chloro-3-methylphenyl)-2-methylpropanoic acid
CID 83703696
3-(4-bromo-3-chlorophenyl)-2-methylpropanoic acid
CID 83745272
3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 83549965
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
3-(4-chloro-3-hydroxy-5-methoxyphenyl)-2-methylpropanoic acid
CID 84802661
(2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
CID 146013512
3-(6-hydroxynaphthalen-2-yl)-2-methylpropanoic acid
CID 174589043
3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid
CID 18956366
3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid
CID 117416193
3-(4-ethylisoquinolin-7-yl)-2-methylpropanoic acid
CID 117360196
3-(7-bromoquinolin-2-yl)-2-methylpropanoic acid
CID 82251244

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1,2-benzoxazol-5-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(7-chloro-1,2-benzoxazol-5-yl)-2-methylpropanoic acid (CID 83898535) is 3-(7-chloro-1,2-benzoxazol-5-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(7-chloro-1,2-benzoxazol-5-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(7-chloro-1,2-benzoxazol-5-yl)-2-methylpropanoic acid is CC(Cc1cc(Cl)c2oncc2c1)C(=O)O.
What is the InChIKey of 3-(7-chloro-1,2-benzoxazol-5-yl)-2-methylpropanoic acid?
The InChIKey is HIRLFHYBLDOJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-6(11(14)15)2-7-3-8-5-13-16-10(8)9(12)4-7/h3-6H,2H2,1H3,(H,14,15).
What are the key properties of 3-(7-chloro-1,2-benzoxazol-5-yl)-2-methylpropanoic acid?
3-(7-chloro-1,2-benzoxazol-5-yl)-2-methylpropanoic acid has a molecular weight of 239.66 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1,2-benzoxazol-5-yl)-2-methylpropanoic acid is sourced from PubChem (CID 83898535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).