4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid

C12H11NO4 — CID 82495960

IUPAC4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
SMILESCc1nc2ccc(C(=O)CCC(=O)O)cc2o1
InChIInChI=1S/C12H11NO4/c1-7-13-9-3-2-8(6-11(9)17-7)10(14)4-5-12(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyPQWJHYOKCIUTQA-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.18
Rot. Bonds4

About 4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid

4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid (PubChem CID 82495960) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
PubChem CID82495960
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
SMILESCc1nc2ccc(C(=O)CCC(=O)O)cc2o1
InChIInChI=1S/C12H11NO4/c1-7-13-9-3-2-8(6-11(9)17-7)10(14)4-5-12(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyPQWJHYOKCIUTQA-UHFFFAOYSA-N
XLogP2.18
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1,3-benzoxazole-6-carboxamide
CID 82490560
2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
CID 116918123
2-(cyclopropylamino)-1-(2-methyl-1,3-benzoxazol-6-yl)ethanone
CID 82495046
6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid
CID 98784268
1-(2-methyl-1,3-benzoxazol-6-yl)-2-pyridazin-3-ylethanone
CID 116832958
cyclopropyl-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 82491485
5-[(2-methyl-1,3-benzoxazol-6-yl)amino]-5-oxopentanoic acid
CID 115163815
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid
CID 115218629
N-benzyl-N-ethyl-2-methyl-1,3-benzoxazole-6-carboxamide
CID 110765217
2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile
CID 116923733
[1-(aminomethyl)cyclobutyl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 116921658

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid (CID 82495960) is 4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid is Cc1nc2ccc(C(=O)CCC(=O)O)cc2o1.
What is the InChIKey of 4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid?
The InChIKey is PQWJHYOKCIUTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-7-13-9-3-2-8(6-11(9)17-7)10(14)4-5-12(15)16/h2-3,6H,4-5H2,1H3,(H,15,16).
What are the key properties of 4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid?
4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid has a molecular weight of 233.22 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid is sourced from PubChem (CID 82495960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).