(2E)-2-[(4-bromophenyl)methylidene]cyclohexan-1-one

C13H13BrO — CID 5374974

IUPAC(2E)-2-[(4-bromophenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C13H13BrO/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h5-9H,1-4H2/b11-9+
InChIKeyYUBREKBGODHJOS-PKNBQFBNSA-N
MW265.15 g/mol
LogP3.98
Rot. Bonds1

About (2E)-2-[(4-bromophenyl)methylidene]cyclohexan-1-one

(2E)-2-[(4-bromophenyl)methylidene]cyclohexan-1-one (PubChem CID 5374974) has the molecular formula C13H13BrO and a molecular weight of 265.15 g/mol. Its IUPAC name is (2E)-2-[(4-bromophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-bromophenyl)methylidene]cyclohexan-1-one
PubChem CID5374974
Molecular FormulaC13H13BrO
Molecular Weight265.15 g/mol
Exact Mass264.01
IUPAC Name(2E)-2-[(4-bromophenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C13H13BrO/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h5-9H,1-4H2/b11-9+
InChIKeyYUBREKBGODHJOS-PKNBQFBNSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2E)-2-[(4-bromophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E)-2-[(4-bromophenyl)methylidene]cyclohexan-1-one (CID 5374974) is (2E)-2-[(4-bromophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[(4-bromophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E)-2-[(4-bromophenyl)methylidene]cyclohexan-1-one is O=C1CCCC/C1=C\c1ccc(Br)cc1.
What is the InChIKey of (2E)-2-[(4-bromophenyl)methylidene]cyclohexan-1-one?
The InChIKey is YUBREKBGODHJOS-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H13BrO/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h5-9H,1-4H2/b11-9+.
What are the key properties of (2E)-2-[(4-bromophenyl)methylidene]cyclohexan-1-one?
(2E)-2-[(4-bromophenyl)methylidene]cyclohexan-1-one has a molecular weight of 265.15 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-bromophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 5374974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).