4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one

C9H6N2O2 — CID 149162535

IUPAC4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC=NC1=Cc1cccnc1
InChIInChI=1S/C9H6N2O2/c12-9-8(11-6-13-9)4-7-2-1-3-10-5-7/h1-6H
InChIKeyJXQIXDKUWDLCKX-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.01
Rot. Bonds1

About 4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one

4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 149162535) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
PubChem CID149162535
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC=NC1=Cc1cccnc1
InChIInChI=1S/C9H6N2O2/c12-9-8(11-6-13-9)4-7-2-1-3-10-5-7/h1-6H
InChIKeyJXQIXDKUWDLCKX-UHFFFAOYSA-N
XLogP1.01
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-pyridin-4-yl-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one
CID 136893246
5-(pyridin-3-ylmethylidene)imidazolidine-2,4-dione
CID 4532937
3-[(E)-2-pyridin-3-ylethenyl]pyridine;zinc
CID 175746701
(4E)-2-(3,4-dimethylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 108935903
pyridine-3-carbaldehyde;hydrate;hydrochloride
CID 87987230
hydrazine;pyridine-3-carbaldehyde
CID 174684947
(4E)-2-(4-chlorophenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one
CID 136893256
[2,3-bis(pyridin-3-ylmethylidene)aziridin-1-ium-1-ylidene]azanide
CID 91084281
N-[(4Z)-5-oxo-4-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]acetamide
CID 5400300
(3E,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
CID 2265242
(4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 108935913
2-(3-methoxyphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 3257062

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of 4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one (CID 149162535) is 4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for 4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for 4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one is O=C1OC=NC1=Cc1cccnc1.
What is the InChIKey of 4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is JXQIXDKUWDLCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-9-8(11-6-13-9)4-7-2-1-3-10-5-7/h1-6H.
What are the key properties of 4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 174.16 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 149162535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).