4-hydroxy-2-propan-2-yl-1,3-benzoxazole-6-carboxylic acid

C11H11NO4 — CID 105477004

IUPAC4-hydroxy-2-propan-2-yl-1,3-benzoxazole-6-carboxylic acid
SMILESCC(C)c1nc2c(O)cc(C(=O)O)cc2o1
InChIInChI=1S/C11H11NO4/c1-5(2)10-12-9-7(13)3-6(11(14)15)4-8(9)16-10/h3-5,13H,1-2H3,(H,14,15)
InChIKeyLMJARZZOUGINPA-UHFFFAOYSA-N
MW221.21 g/mol
LogP2.36
Rot. Bonds2

About 4-hydroxy-2-propan-2-yl-1,3-benzoxazole-6-carboxylic acid

4-hydroxy-2-propan-2-yl-1,3-benzoxazole-6-carboxylic acid (PubChem CID 105477004) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 4-hydroxy-2-propan-2-yl-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-2-propan-2-yl-1,3-benzoxazole-6-carboxylic acid
PubChem CID105477004
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name4-hydroxy-2-propan-2-yl-1,3-benzoxazole-6-carboxylic acid
SMILESCC(C)c1nc2c(O)cc(C(=O)O)cc2o1
InChIInChI=1S/C11H11NO4/c1-5(2)10-12-9-7(13)3-6(11(14)15)4-8(9)16-10/h3-5,13H,1-2H3,(H,14,15)
InChIKeyLMJARZZOUGINPA-UHFFFAOYSA-N
XLogP2.36
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine-6-carboxylic acid
CID 83819985
2-(1-hydroxyethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358691
2-methyl-1-(2-propan-2-yl-1,3-benzoxazol-5-yl)propan-1-one
CID 82289176
5-hydroxy-2-propan-2-yl-1,3-benzoxazole-7-carboxylic acid
CID 84686461
4-cyclopropyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 82400587
7-hydroxy-2-oxo-1,3-benzodioxole-5-carboxylic acid
CID 82254180
4-hydroxy-1,3-benzothiazole-6-carboxylic acid
CID 84665931
3,4,5-trihydroxybenzoic acid
CID 370
4-methoxy-2-(methoxymethyl)-1,3-benzoxazole-6-carboxylic acid
CID 22663449
2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
CID 117407398
3,5-di(propan-2-yl)benzoic acid
CID 11958988
2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid
CID 81357922

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-propan-2-yl-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 4-hydroxy-2-propan-2-yl-1,3-benzoxazole-6-carboxylic acid (CID 105477004) is 4-hydroxy-2-propan-2-yl-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 4-hydroxy-2-propan-2-yl-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 4-hydroxy-2-propan-2-yl-1,3-benzoxazole-6-carboxylic acid is CC(C)c1nc2c(O)cc(C(=O)O)cc2o1.
What is the InChIKey of 4-hydroxy-2-propan-2-yl-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is LMJARZZOUGINPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-5(2)10-12-9-7(13)3-6(11(14)15)4-8(9)16-10/h3-5,13H,1-2H3,(H,14,15).
What are the key properties of 4-hydroxy-2-propan-2-yl-1,3-benzoxazole-6-carboxylic acid?
4-hydroxy-2-propan-2-yl-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 221.21 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-propan-2-yl-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 105477004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).