5-oxo-4-propyl-2H-1,2-oxazole-3-carboxylic acid

C7H9NO4 — CID 105434651

IUPAC5-oxo-4-propyl-2H-1,2-oxazole-3-carboxylic acid
SMILESCCCc1c(C(=O)O)[nH]oc1=O
InChIInChI=1S/C7H9NO4/c1-2-3-4-5(6(9)10)8-12-7(4)11/h8H,2-3H2,1H3,(H,9,10)
InChIKeySBDZAWXXMBPRJN-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.62
Rot. Bonds3

About 5-oxo-4-propyl-2H-1,2-oxazole-3-carboxylic acid

5-oxo-4-propyl-2H-1,2-oxazole-3-carboxylic acid (PubChem CID 105434651) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 5-oxo-4-propyl-2H-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-4-propyl-2H-1,2-oxazole-3-carboxylic acid
PubChem CID105434651
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name5-oxo-4-propyl-2H-1,2-oxazole-3-carboxylic acid
SMILESCCCc1c(C(=O)O)[nH]oc1=O
InChIInChI=1S/C7H9NO4/c1-2-3-4-5(6(9)10)8-12-7(4)11/h8H,2-3H2,1H3,(H,9,10)
InChIKeySBDZAWXXMBPRJN-UHFFFAOYSA-N
XLogP0.62
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate
CID 134908802
4,5-dipropyl-1H-pyrrole-2,3-dicarboxylic acid
CID 70349583
4-propanoyl-3-propyl-2H-1,2-oxazol-5-one
CID 14955904
5-amino-4-propyl-1,2-oxazol-3-one
CID 55289032
2,3,4,5-tetrahydroxy-6-propylbenzoic acid
CID 90254903
5-bromo-4-propyl-1H-pyrazole-3-carboxylic acid
CID 119053780
4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 71332077
5,6-dihydroxy-3-methyl-4-propyl-1H-indole-2-carboxylic acid
CID 131886085
4,6-dibromo-1,3-dioxo-7-propyl-2-benzofuran-5-carboxylic acid
CID 54278372
2-methyl-4-(methylamino)-6-oxo-5-propyl-1H-pyridine-3-carboxylic acid
CID 67247341
4-methylsulfanyl-2-propyl-1H-imidazole-5-carboxylic acid
CID 18973592
2,4-diacetyloxy-3,6-dipropylbenzoic acid
CID 174289263

Frequently Asked Questions

What is the IUPAC name of 5-oxo-4-propyl-2H-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-oxo-4-propyl-2H-1,2-oxazole-3-carboxylic acid (CID 105434651) is 5-oxo-4-propyl-2H-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-oxo-4-propyl-2H-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-oxo-4-propyl-2H-1,2-oxazole-3-carboxylic acid is CCCc1c(C(=O)O)[nH]oc1=O.
What is the InChIKey of 5-oxo-4-propyl-2H-1,2-oxazole-3-carboxylic acid?
The InChIKey is SBDZAWXXMBPRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-2-3-4-5(6(9)10)8-12-7(4)11/h8H,2-3H2,1H3,(H,9,10).
What are the key properties of 5-oxo-4-propyl-2H-1,2-oxazole-3-carboxylic acid?
5-oxo-4-propyl-2H-1,2-oxazole-3-carboxylic acid has a molecular weight of 171.15 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-4-propyl-2H-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 105434651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).