4-(2-formyl-5H-1,3-oxazol-2-yl)benzoic acid

C11H9NO4 — CID 174343996

IUPAC4-(2-formyl-5H-1,3-oxazol-2-yl)benzoic acid
SMILESO=CC1(c2ccc(C(=O)O)cc2)N=CCO1
InChIInChI=1S/C11H9NO4/c13-7-11(12-5-6-16-11)9-3-1-8(2-4-9)10(14)15/h1-5,7H,6H2,(H,14,15)
InChIKeyMBDKUOXNABPALE-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.84
Rot. Bonds3

About 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoic acid

4-(2-formyl-5H-1,3-oxazol-2-yl)benzoic acid (PubChem CID 174343996) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-formyl-5H-1,3-oxazol-2-yl)benzoic acid
PubChem CID174343996
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name4-(2-formyl-5H-1,3-oxazol-2-yl)benzoic acid
SMILESO=CC1(c2ccc(C(=O)O)cc2)N=CCO1
InChIInChI=1S/C11H9NO4/c13-7-11(12-5-6-16-11)9-3-1-8(2-4-9)10(14)15/h1-5,7H,6H2,(H,14,15)
InChIKeyMBDKUOXNABPALE-UHFFFAOYSA-N
XLogP0.84
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoic acid?
The IUPAC name of 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoic acid (CID 174343996) is 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoic acid?
The canonical SMILES for 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoic acid is O=CC1(c2ccc(C(=O)O)cc2)N=CCO1.
What is the InChIKey of 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoic acid?
The InChIKey is MBDKUOXNABPALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c13-7-11(12-5-6-16-11)9-3-1-8(2-4-9)10(14)15/h1-5,7H,6H2,(H,14,15).
What are the key properties of 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoic acid?
4-(2-formyl-5H-1,3-oxazol-2-yl)benzoic acid has a molecular weight of 219.20 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoic acid is sourced from PubChem (CID 174343996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).