(1S,3Z)-3-[[4-(bromomethyl)phenyl]methylidene]-1-methylbicyclo[2.2.0]hexan-2-one

C15H15BrO — CID 89023188

IUPAC(1S,3Z)-3-[[4-(bromomethyl)phenyl]methylidene]-1-methylbicyclo[2.2.0]hexan-2-one
SMILESC[C@]12CCC1/C(=C/c1ccc(CBr)cc1)C2=O
InChIInChI=1S/C15H15BrO/c1-15-7-6-13(15)12(14(15)17)8-10-2-4-11(9-16)5-3-10/h2-5,8,13H,6-7,9H2,1H3/b12-8-/t13?,15-/m0/s1
InChIKeyXNUCPIUAPRIYQH-QLYDGHAJSA-N
MW291.19 g/mol
LogP3.96
Rot. Bonds2

About (1S,3Z)-3-[[4-(bromomethyl)phenyl]methylidene]-1-methylbicyclo[2.2.0]hexan-2-one

(1S,3Z)-3-[[4-(bromomethyl)phenyl]methylidene]-1-methylbicyclo[2.2.0]hexan-2-one (PubChem CID 89023188) has the molecular formula C15H15BrO and a molecular weight of 291.19 g/mol. Its IUPAC name is (1S,3Z)-3-[[4-(bromomethyl)phenyl]methylidene]-1-methylbicyclo[2.2.0]hexan-2-one.

Molecular Properties

Compound Name(1S,3Z)-3-[[4-(bromomethyl)phenyl]methylidene]-1-methylbicyclo[2.2.0]hexan-2-one
PubChem CID89023188
Molecular FormulaC15H15BrO
Molecular Weight291.19 g/mol
Exact Mass290.03
IUPAC Name(1S,3Z)-3-[[4-(bromomethyl)phenyl]methylidene]-1-methylbicyclo[2.2.0]hexan-2-one
SMILESC[C@]12CCC1/C(=C/c1ccc(CBr)cc1)C2=O
InChIInChI=1S/C15H15BrO/c1-15-7-6-13(15)12(14(15)17)8-10-2-4-11(9-16)5-3-10/h2-5,8,13H,6-7,9H2,1H3/b12-8-/t13?,15-/m0/s1
InChIKeyXNUCPIUAPRIYQH-QLYDGHAJSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,3Z)-3-[[4-(bromomethyl)phenyl]methylidene]-1-methylbicyclo[2.2.0]hexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[[4-(bromomethyl)phenyl]methylidene]-1-methylbicyclo[2.2.0]hexan-2-one?
The IUPAC name of (1S,3Z)-3-[[4-(bromomethyl)phenyl]methylidene]-1-methylbicyclo[2.2.0]hexan-2-one (CID 89023188) is (1S,3Z)-3-[[4-(bromomethyl)phenyl]methylidene]-1-methylbicyclo[2.2.0]hexan-2-one.
What is the SMILES notation for (1S,3Z)-3-[[4-(bromomethyl)phenyl]methylidene]-1-methylbicyclo[2.2.0]hexan-2-one?
The canonical SMILES for (1S,3Z)-3-[[4-(bromomethyl)phenyl]methylidene]-1-methylbicyclo[2.2.0]hexan-2-one is C[C@]12CCC1/C(=C/c1ccc(CBr)cc1)C2=O.
What is the InChIKey of (1S,3Z)-3-[[4-(bromomethyl)phenyl]methylidene]-1-methylbicyclo[2.2.0]hexan-2-one?
The InChIKey is XNUCPIUAPRIYQH-QLYDGHAJSA-N. The full InChI is InChI=1S/C15H15BrO/c1-15-7-6-13(15)12(14(15)17)8-10-2-4-11(9-16)5-3-10/h2-5,8,13H,6-7,9H2,1H3/b12-8-/t13?,15-/m0/s1.
What are the key properties of (1S,3Z)-3-[[4-(bromomethyl)phenyl]methylidene]-1-methylbicyclo[2.2.0]hexan-2-one?
(1S,3Z)-3-[[4-(bromomethyl)phenyl]methylidene]-1-methylbicyclo[2.2.0]hexan-2-one has a molecular weight of 291.19 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z)-3-[[4-(bromomethyl)phenyl]methylidene]-1-methylbicyclo[2.2.0]hexan-2-one is sourced from PubChem (CID 89023188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).