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

C16H17BrN2O — CID 136894603

IUPAC(4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one
SMILESO=C1NC(C2CCCCC2)=N/C1=C/c1cccc(Br)c1
InChIInChI=1S/C16H17BrN2O/c17-13-8-4-5-11(9-13)10-14-16(20)19-15(18-14)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2,(H,18,19,20)/b14-10+
InChIKeyQDVOOVNNMPPJCN-GXDHUFHOSA-N
MW333.23 g/mol
LogP3.90
Rot. Bonds2

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

(4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one (PubChem CID 136894603) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is (4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one
PubChem CID136894603
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name(4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one
SMILESO=C1NC(C2CCCCC2)=N/C1=C/c1cccc(Br)c1
InChIInChI=1S/C16H17BrN2O/c17-13-8-4-5-11(9-13)10-14-16(20)19-15(18-14)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2,(H,18,19,20)/b14-10+
InChIKeyQDVOOVNNMPPJCN-GXDHUFHOSA-N
XLogP3.90
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one?
The IUPAC name of (4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one (CID 136894603) is (4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one is O=C1NC(C2CCCCC2)=N/C1=C/c1cccc(Br)c1.
What is the InChIKey of (4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one?
The InChIKey is QDVOOVNNMPPJCN-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H17BrN2O/c17-13-8-4-5-11(9-13)10-14-16(20)19-15(18-14)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2,(H,18,19,20)/b14-10+.
What are the key properties of (4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one?
(4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one has a molecular weight of 333.23 g/mol, XLogP of 3.90, 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-cyclohexyl-1H-imidazol-5-one is sourced from PubChem (CID 136894603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).