3-[(4-chlorophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C17H19ClO — CID 4730701

IUPAC3-[(4-chlorophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=Cc3ccc(Cl)cc3)C1=O)C2(C)C
InChIInChI=1S/C17H19ClO/c1-16(2)14-8-9-17(16,3)15(19)13(14)10-11-4-6-12(18)7-5-11/h4-7,10,14H,8-9H2,1-3H3
InChIKeyCBCDOHHLAAAFIV-UHFFFAOYSA-N
MW274.79 g/mol
LogP4.75
Rot. Bonds1

About 3-[(4-chlorophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

3-[(4-chlorophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 4730701) has the molecular formula C17H19ClO and a molecular weight of 274.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID4730701
Molecular FormulaC17H19ClO
Molecular Weight274.79 g/mol
Exact Mass274.11
IUPAC Name3-[(4-chlorophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=Cc3ccc(Cl)cc3)C1=O)C2(C)C
InChIInChI=1S/C17H19ClO/c1-16(2)14-8-9-17(16,3)15(19)13(14)10-11-4-6-12(18)7-5-11/h4-7,10,14H,8-9H2,1-3H3
InChIKeyCBCDOHHLAAAFIV-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 54.75
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 3-[(4-chlorophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-[(4-chlorophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 4730701) is 3-[(4-chlorophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(C(=Cc3ccc(Cl)cc3)C1=O)C2(C)C.
What is the InChIKey of 3-[(4-chlorophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is CBCDOHHLAAAFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO/c1-16(2)14-8-9-17(16,3)15(19)13(14)10-11-4-6-12(18)7-5-11/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of 3-[(4-chlorophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3-[(4-chlorophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 274.79 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 4730701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).