(4E)-2-(2-methylphenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one

C16H13N3O — CID 136893303

IUPAC(4E)-2-(2-methylphenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
SMILESCc1ccccc1C1=N/C(=C/c2ccncc2)C(=O)N1
InChIInChI=1S/C16H13N3O/c1-11-4-2-3-5-13(11)15-18-14(16(20)19-15)10-12-6-8-17-9-7-12/h2-10H,1H3,(H,18,19,20)/b14-10+
InChIKeyVQLZJGFMGGZCMU-GXDHUFHOSA-N
MW263.30 g/mol
LogP2.31
Rot. Bonds2

About (4E)-2-(2-methylphenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one

(4E)-2-(2-methylphenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one (PubChem CID 136893303) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is (4E)-2-(2-methylphenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-methylphenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
PubChem CID136893303
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name(4E)-2-(2-methylphenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
SMILESCc1ccccc1C1=N/C(=C/c2ccncc2)C(=O)N1
InChIInChI=1S/C16H13N3O/c1-11-4-2-3-5-13(11)15-18-14(16(20)19-15)10-12-6-8-17-9-7-12/h2-10H,1H3,(H,18,19,20)/b14-10+
InChIKeyVQLZJGFMGGZCMU-GXDHUFHOSA-N
XLogP2.31
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
CID 136893309
(4E)-4-benzylidene-2-(2-methoxyphenyl)-1H-imidazol-5-one
CID 136893365
(4E)-2-(2-fluorophenyl)-4-[(4-fluorophenyl)methylidene]-1H-imidazol-5-one
CID 136893624
(4E)-4-[(4-tert-butylphenyl)methylidene]-2-pyridin-4-yl-1H-imidazol-5-one
CID 136894254
(4E)-2-pyridin-4-yl-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one
CID 136893246
(4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 135517587
(4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
CID 136893293
(4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 108935930
(4Z)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 13428199
(5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one
CID 17463875
(4Z)-2-(2-methylphenyl)-4-[[4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 93051206
(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2-fluorophenyl)-1H-imidazol-5-one
CID 136894880

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-methylphenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one?
The IUPAC name of (4E)-2-(2-methylphenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one (CID 136893303) is (4E)-2-(2-methylphenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-(2-methylphenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-(2-methylphenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one is Cc1ccccc1C1=N/C(=C/c2ccncc2)C(=O)N1.
What is the InChIKey of (4E)-2-(2-methylphenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one?
The InChIKey is VQLZJGFMGGZCMU-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H13N3O/c1-11-4-2-3-5-13(11)15-18-14(16(20)19-15)10-12-6-8-17-9-7-12/h2-10H,1H3,(H,18,19,20)/b14-10+.
What are the key properties of (4E)-2-(2-methylphenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one?
(4E)-2-(2-methylphenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one has a molecular weight of 263.30 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-methylphenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 136893303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).