(4E)-2-(2-methylpropyl)-4-(pyridin-2-ylmethylidene)-1,3-oxazol-5-one

C13H14N2O2 — CID 108935847

IUPAC(4E)-2-(2-methylpropyl)-4-(pyridin-2-ylmethylidene)-1,3-oxazol-5-one
SMILESCC(C)CC1=N/C(=C/c2ccccn2)C(=O)O1
InChIInChI=1S/C13H14N2O2/c1-9(2)7-12-15-11(13(16)17-12)8-10-5-3-4-6-14-10/h3-6,8-9H,7H2,1-2H3/b11-8+
InChIKeyOACPTADYTCZADL-DHZHZOJOSA-N
MW230.27 g/mol
LogP2.42
Rot. Bonds3

About (4E)-2-(2-methylpropyl)-4-(pyridin-2-ylmethylidene)-1,3-oxazol-5-one

(4E)-2-(2-methylpropyl)-4-(pyridin-2-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 108935847) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (4E)-2-(2-methylpropyl)-4-(pyridin-2-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-methylpropyl)-4-(pyridin-2-ylmethylidene)-1,3-oxazol-5-one
PubChem CID108935847
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(4E)-2-(2-methylpropyl)-4-(pyridin-2-ylmethylidene)-1,3-oxazol-5-one
SMILESCC(C)CC1=N/C(=C/c2ccccn2)C(=O)O1
InChIInChI=1S/C13H14N2O2/c1-9(2)7-12-15-11(13(16)17-12)8-10-5-3-4-6-14-10/h3-6,8-9H,7H2,1-2H3/b11-8+
InChIKeyOACPTADYTCZADL-DHZHZOJOSA-N
XLogP2.42
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.42
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)-4-[(4-methylphenyl)methylidene]-2-(2-methylpropyl)-1,3-oxazol-5-one
CID 108936083
2-(4-phenylphenyl)-4-(pyridin-2-ylmethylidene)-1,3-oxazol-5-one
CID 3519598
(4Z)-2-ethyl-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936008
(4Z)-2-methylsulfanyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one
CID 137201426
3-(pyridin-2-ylmethylidene)-1-benzofuran-2-one
CID 71342669
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6269498
(4E)-2-cyclobutyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one
CID 136893231
(3Z)-5-(4-methylphenyl)-3-(pyridin-2-ylmethylidene)furan-2-one
CID 5287142
(5Z)-2-[1-[(4Z)-5-oxo-1-phenyl-4-(pyridin-2-ylmethylidene)imidazol-2-yl]sulfanylbutylsulfanyl]-3-phenyl-5-(pyridin-2-ylmethylidene)imidazol-4-one
CID 88898974
(4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936056
4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 4203564
2-(2-pyridin-2-ylethenyl)pyridine
CID 161029843

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-methylpropyl)-4-(pyridin-2-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-methylpropyl)-4-(pyridin-2-ylmethylidene)-1,3-oxazol-5-one (CID 108935847) is (4E)-2-(2-methylpropyl)-4-(pyridin-2-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-methylpropyl)-4-(pyridin-2-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-methylpropyl)-4-(pyridin-2-ylmethylidene)-1,3-oxazol-5-one is CC(C)CC1=N/C(=C/c2ccccn2)C(=O)O1.
What is the InChIKey of (4E)-2-(2-methylpropyl)-4-(pyridin-2-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is OACPTADYTCZADL-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9(2)7-12-15-11(13(16)17-12)8-10-5-3-4-6-14-10/h3-6,8-9H,7H2,1-2H3/b11-8+.
What are the key properties of (4E)-2-(2-methylpropyl)-4-(pyridin-2-ylmethylidene)-1,3-oxazol-5-one?
(4E)-2-(2-methylpropyl)-4-(pyridin-2-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 230.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-methylpropyl)-4-(pyridin-2-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 108935847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).