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

C10H8N2O2 — CID 108935930

IUPAC(4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
SMILESCC1=N/C(=C/c2ccncc2)C(=O)O1
InChIInChI=1S/C10H8N2O2/c1-7-12-9(10(13)14-7)6-8-2-4-11-5-3-8/h2-6H,1H3/b9-6+
InChIKeyNOUOIOZVNVOOOZ-RMKNXTFCSA-N
MW188.19 g/mol
LogP1.40
Rot. Bonds1

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

(4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 108935930) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is (4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
PubChem CID108935930
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name(4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
SMILESCC1=N/C(=C/c2ccncc2)C(=O)O1
InChIInChI=1S/C10H8N2O2/c1-7-12-9(10(13)14-7)6-8-2-4-11-5-3-8/h2-6H,1H3/b9-6+
InChIKeyNOUOIOZVNVOOOZ-RMKNXTFCSA-N
XLogP1.40
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.40
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

(4Z)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 13428199
(4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 2306688
(4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 19663963
(4Z)-2-methyl-4-[[3-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 2376221
2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 5060859
(4E)-2-methyl-4-[[3-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 2376219
2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 69224625
(4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 142723384
(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5388015
2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
CID 832356
(4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 108935933
(4Z)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 139087233

Frequently Asked Questions

What is the IUPAC name of (4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one (CID 108935930) is (4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one is CC1=N/C(=C/c2ccncc2)C(=O)O1.
What is the InChIKey of (4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is NOUOIOZVNVOOOZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H8N2O2/c1-7-12-9(10(13)14-7)6-8-2-4-11-5-3-8/h2-6H,1H3/b9-6+.
What are the key properties of (4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
(4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 188.19 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 108935930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).