(4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one

C14H13BrN2O — CID 136894648

IUPAC(4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one
SMILESO=C1NC(C2CCC2)=N/C1=C/c1cccc(Br)c1
InChIInChI=1S/C14H13BrN2O/c15-11-6-1-3-9(7-11)8-12-14(18)17-13(16-12)10-4-2-5-10/h1,3,6-8,10H,2,4-5H2,(H,16,17,18)/b12-8+
InChIKeyDRSSAMKAWZZJOX-XYOKQWHBSA-N
MW305.18 g/mol
LogP3.12
Rot. Bonds2

About (4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one

(4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one (PubChem CID 136894648) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is (4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one
PubChem CID136894648
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name(4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one
SMILESO=C1NC(C2CCC2)=N/C1=C/c1cccc(Br)c1
InChIInChI=1S/C14H13BrN2O/c15-11-6-1-3-9(7-11)8-12-14(18)17-13(16-12)10-4-2-5-10/h1,3,6-8,10H,2,4-5H2,(H,16,17,18)/b12-8+
InChIKeyDRSSAMKAWZZJOX-XYOKQWHBSA-N
XLogP3.12
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one
CID 136894603
(4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one
CID 136893396
(4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894594
(4E)-2-cyclohexyl-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894294
(4Z)-4-[(2-chlorophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one
CID 136893922
(4E)-4-[(4-tert-butylphenyl)methylidene]-2-cyclopentyl-1H-imidazol-5-one
CID 136894286
(4E)-2-cyclobutyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one
CID 136893231
(4Z)-4-[(3-bromophenyl)methylidene]-2-(4-methylphenyl)-1H-imidazol-5-one
CID 135517616
(4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
CID 136893293
(4Z)-2-cyclobutyl-4-[(2,4,6-trimethylphenyl)methylidene]-1H-imidazol-5-one
CID 136895662
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one
CID 136894397
(4E)-4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1H-imidazol-5-one
CID 136894615

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one?
The IUPAC name of (4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one (CID 136894648) is (4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one is O=C1NC(C2CCC2)=N/C1=C/c1cccc(Br)c1.
What is the InChIKey of (4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one?
The InChIKey is DRSSAMKAWZZJOX-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H13BrN2O/c15-11-6-1-3-9(7-11)8-12-14(18)17-13(16-12)10-4-2-5-10/h1,3,6-8,10H,2,4-5H2,(H,16,17,18)/b12-8+.
What are the key properties of (4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one?
(4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one has a molecular weight of 305.18 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one is sourced from PubChem (CID 136894648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).