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

C13H13N3O — CID 136893231

IUPAC(4E)-2-cyclobutyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(C2CCC2)=N/C1=C/c1ccccn1
InChIInChI=1S/C13H13N3O/c17-13-11(8-10-6-1-2-7-14-10)15-12(16-13)9-4-3-5-9/h1-2,6-9H,3-5H2,(H,15,16,17)/b11-8+
InChIKeyBTFZSMASEODERI-DHZHZOJOSA-N
MW227.27 g/mol
LogP1.75
Rot. Bonds2

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

(4E)-2-cyclobutyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one (PubChem CID 136893231) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is (4E)-2-cyclobutyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-cyclobutyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one
PubChem CID136893231
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name(4E)-2-cyclobutyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(C2CCC2)=N/C1=C/c1ccccn1
InChIInChI=1S/C13H13N3O/c17-13-11(8-10-6-1-2-7-14-10)15-12(16-13)9-4-3-5-9/h1-2,6-9H,3-5H2,(H,15,16,17)/b11-8+
InChIKeyBTFZSMASEODERI-DHZHZOJOSA-N
XLogP1.75
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.75
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

(4Z)-4-[(2-chlorophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one
CID 136893922
(4Z)-2-methylsulfanyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one
CID 137201426
(4E)-2-cyclopentyl-4-[(2-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136893767
(4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
CID 136893293
(4Z)-4-[(2-chlorophenyl)methylidene]-2-cyclopropyl-1H-imidazol-5-one
CID 136893879
(4Z)-2-cyclopentyl-4-[(2,4,6-trimethylphenyl)methylidene]-1H-imidazol-5-one
CID 136895663
(4Z)-2-cyclobutyl-4-[(2,4-dichlorophenyl)methylidene]-1H-imidazol-5-one
CID 136895292
(4E)-4-[(4-tert-butylphenyl)methylidene]-2-cyclopentyl-1H-imidazol-5-one
CID 136894286
(4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one
CID 136894603
(3E)-3-(pyridin-2-ylmethylidene)piperidin-2-one
CID 141437011
(4E)-2-pyridin-3-yl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one
CID 136893190
(4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894594

Frequently Asked Questions

What is the IUPAC name of (4E)-2-cyclobutyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one?
The IUPAC name of (4E)-2-cyclobutyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one (CID 136893231) is (4E)-2-cyclobutyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-cyclobutyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-cyclobutyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one is O=C1NC(C2CCC2)=N/C1=C/c1ccccn1.
What is the InChIKey of (4E)-2-cyclobutyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one?
The InChIKey is BTFZSMASEODERI-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H13N3O/c17-13-11(8-10-6-1-2-7-14-10)15-12(16-13)9-4-3-5-9/h1-2,6-9H,3-5H2,(H,15,16,17)/b11-8+.
What are the key properties of (4E)-2-cyclobutyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one?
(4E)-2-cyclobutyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one has a molecular weight of 227.27 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-cyclobutyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 136893231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).