3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid

C14H12N2O4 — CID 76907432

IUPAC3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1NC(=O)c1ccno1
InChIInChI=1S/C14H12N2O4/c1-9-8-10(3-5-13(17)18)2-4-11(9)16-14(19)12-6-7-15-20-12/h2-8H,1H3,(H,16,19)(H,17,18)
InChIKeyVRXHUKSXDQUFLZ-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.33
Rot. Bonds4

About 3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid

3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid (PubChem CID 76907432) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid
PubChem CID76907432
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1NC(=O)c1ccno1
InChIInChI=1S/C14H12N2O4/c1-9-8-10(3-5-13(17)18)2-4-11(9)16-14(19)12-6-7-15-20-12/h2-8H,1H3,(H,16,19)(H,17,18)
InChIKeyVRXHUKSXDQUFLZ-UHFFFAOYSA-N
XLogP2.33
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid (CID 76907432) is 3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1NC(=O)c1ccno1.
What is the InChIKey of 3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is VRXHUKSXDQUFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-9-8-10(3-5-13(17)18)2-4-11(9)16-14(19)12-6-7-15-20-12/h2-8H,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid?
3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 272.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).