3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C12H9N3O4 — CID 77135373

IUPAC3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnccc1C(=O)Nc1ccon1
InChIInChI=1S/C12H9N3O4/c16-11(17)2-1-8-7-13-5-3-9(8)12(18)14-10-4-6-19-15-10/h1-7H,(H,16,17)(H,14,15,18)
InChIKeyKTCYWCYFIFOVGS-UHFFFAOYSA-N
MW259.22 g/mol
LogP1.42
Rot. Bonds4

About 3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 77135373) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is 3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID77135373
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnccc1C(=O)Nc1ccon1
InChIInChI=1S/C12H9N3O4/c16-11(17)2-1-8-7-13-5-3-9(8)12(18)14-10-4-6-19-15-10/h1-7H,(H,16,17)(H,14,15,18)
InChIKeyKTCYWCYFIFOVGS-UHFFFAOYSA-N
XLogP1.42
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydrazinyl-N-(1,2-oxazol-3-yl)pyridine-4-carboxamide
CID 105072109
(E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 114913989
4-hydrazinyl-N-(1,2-oxazol-3-yl)pyridine-3-carboxamide
CID 81255960
N-(1,2-oxazol-3-yl)pyridine-3-carboxamide
CID 17217757
3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77115104
3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135340
3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135282
3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135005
3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77134968
(E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 83204290
4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid
CID 131232837
3-[4-(morpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 77135309

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 77135373) is 3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1cnccc1C(=O)Nc1ccon1.
What is the InChIKey of 3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is KTCYWCYFIFOVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c16-11(17)2-1-8-7-13-5-3-9(8)12(18)14-10-4-6-19-15-10/h1-7H,(H,16,17)(H,14,15,18).
What are the key properties of 3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 259.22 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77135373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).