3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropanoic acid

C11H10ClNO3 — CID 83898553

IUPAC3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropanoic acid
SMILESCC(Cc1cc2ocnc2cc1Cl)C(=O)O
InChIInChI=1S/C11H10ClNO3/c1-6(11(14)15)2-7-3-10-9(4-8(7)12)13-5-16-10/h3-6H,2H2,1H3,(H,14,15)
InChIKeyJCDFFXFMICMUOI-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.74
Rot. Bonds3

About 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropanoic acid

3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropanoic acid (PubChem CID 83898553) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropanoic acid
PubChem CID83898553
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropanoic acid
SMILESCC(Cc1cc2ocnc2cc1Cl)C(=O)O
InChIInChI=1S/C11H10ClNO3/c1-6(11(14)15)2-7-3-10-9(4-8(7)12)13-5-16-10/h3-6H,2H2,1H3,(H,14,15)
InChIKeyJCDFFXFMICMUOI-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

3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropan-1-amine
CID 83892035
1-(6-chloro-1,3-benzoxazol-5-yl)propan-2-one
CID 83884720
5-chloro-1,3-benzoxazole-6-carboxylic acid
CID 83880227
4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid
CID 116926938
4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid
CID 116918442
4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid
CID 115165031
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid
CID 18956366
3-(4-chloro-2-hydroxyphenyl)-2-methylpropanoic acid
CID 131365879
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 117462501
3-(2-chloro-3-pyridinyl)-2-methylpropanoic acid
CID 139894647

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropanoic acid (CID 83898553) is 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropanoic acid is CC(Cc1cc2ocnc2cc1Cl)C(=O)O.
What is the InChIKey of 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropanoic acid?
The InChIKey is JCDFFXFMICMUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-6(11(14)15)2-7-3-10-9(4-8(7)12)13-5-16-10/h3-6H,2H2,1H3,(H,14,15).
What are the key properties of 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropanoic acid?
3-(5-chloro-1,3-benzoxazol-6-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-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropanoic acid is sourced from PubChem (CID 83898553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).