3-oxo-1-propan-2-yl-2,1-benzoxazole-7-carboxylic acid

C11H11NO4 — CID 105477060

IUPAC3-oxo-1-propan-2-yl-2,1-benzoxazole-7-carboxylic acid
SMILESCC(C)n1oc(=O)c2cccc(C(=O)O)c21
InChIInChI=1S/C11H11NO4/c1-6(2)12-9-7(10(13)14)4-3-5-8(9)11(15)16-12/h3-6H,1-2H3,(H,13,14)
InChIKeyMSVJJSIYZFYGFY-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.87
Rot. Bonds2

About 3-oxo-1-propan-2-yl-2,1-benzoxazole-7-carboxylic acid

3-oxo-1-propan-2-yl-2,1-benzoxazole-7-carboxylic acid (PubChem CID 105477060) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-oxo-1-propan-2-yl-2,1-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name3-oxo-1-propan-2-yl-2,1-benzoxazole-7-carboxylic acid
PubChem CID105477060
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-oxo-1-propan-2-yl-2,1-benzoxazole-7-carboxylic acid
SMILESCC(C)n1oc(=O)c2cccc(C(=O)O)c21
InChIInChI=1S/C11H11NO4/c1-6(2)12-9-7(10(13)14)4-3-5-8(9)11(15)16-12/h3-6H,1-2H3,(H,13,14)
InChIKeyMSVJJSIYZFYGFY-UHFFFAOYSA-N
XLogP1.87
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-di(propan-2-yl)indole-7-carboxylic acid
CID 83945414
7-acetyl-1-(2-methylpropyl)-2,1-benzoxazol-3-one
CID 105492625
3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 112576480
6-oxobenzo[c]chromene-7-carboxylic acid
CID 14083219
1-propan-2-yl-3-propylindole-7-carboxylic acid
CID 83945413
3-oxo-1H-2,1-benzoxazole-7-carboxylic acid
CID 105437801
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
1,2,3-trimethylindole-7-carboxylic acid
CID 83963607
3-(2-aminoethyl)-2-methyl-1-propan-2-ylindole-7-carboxylic acid
CID 83963643
2-(aminomethyl)-1-propan-2-ylindole-7-carboxylic acid
CID 117184356
8-bromo-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
CID 82252685
1-chloro-2,3-dimethylindole-7-carboxylic acid
CID 174861484

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1-propan-2-yl-2,1-benzoxazole-7-carboxylic acid?
The IUPAC name of 3-oxo-1-propan-2-yl-2,1-benzoxazole-7-carboxylic acid (CID 105477060) is 3-oxo-1-propan-2-yl-2,1-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 3-oxo-1-propan-2-yl-2,1-benzoxazole-7-carboxylic acid?
The canonical SMILES for 3-oxo-1-propan-2-yl-2,1-benzoxazole-7-carboxylic acid is CC(C)n1oc(=O)c2cccc(C(=O)O)c21.
What is the InChIKey of 3-oxo-1-propan-2-yl-2,1-benzoxazole-7-carboxylic acid?
The InChIKey is MSVJJSIYZFYGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-6(2)12-9-7(10(13)14)4-3-5-8(9)11(15)16-12/h3-6H,1-2H3,(H,13,14).
What are the key properties of 3-oxo-1-propan-2-yl-2,1-benzoxazole-7-carboxylic acid?
3-oxo-1-propan-2-yl-2,1-benzoxazole-7-carboxylic acid has a molecular weight of 221.21 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1-propan-2-yl-2,1-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 105477060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).