(2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one

C13H13ClO — CID 5374995

IUPAC(2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C\c1ccccc1Cl
InChIInChI=1S/C13H13ClO/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1,3,5,7,9H,2,4,6,8H2/b11-9+
InChIKeyVHOKJFKVMITNLR-PKNBQFBNSA-N
MW220.70 g/mol
LogP3.87
Rot. Bonds1

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

(2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one (PubChem CID 5374995) has the molecular formula C13H13ClO and a molecular weight of 220.70 g/mol. Its IUPAC name is (2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one
PubChem CID5374995
Molecular FormulaC13H13ClO
Molecular Weight220.70 g/mol
Exact Mass220.07
IUPAC Name(2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C\c1ccccc1Cl
InChIInChI=1S/C13H13ClO/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1,3,5,7,9H,2,4,6,8H2/b11-9+
InChIKeyVHOKJFKVMITNLR-PKNBQFBNSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.87
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-[(2-chlorophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one (CID 5374995) is (2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one is O=C1CCCC/C1=C\c1ccccc1Cl.
What is the InChIKey of (2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one?
The InChIKey is VHOKJFKVMITNLR-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H13ClO/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1,3,5,7,9H,2,4,6,8H2/b11-9+.
What are the key properties of (2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one?
(2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one has a molecular weight of 220.70 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 5374995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).