1-(1-bicyclo[2.2.1]hept-2-enyl)-3,4-dichlorobutan-2-one

C11H14Cl2O — CID 87441997

IUPAC1-(1-bicyclo[2.2.1]hept-2-enyl)-3,4-dichlorobutan-2-one
SMILESO=C(CC12C=CC(CC1)C2)C(Cl)CCl
InChIInChI=1S/C11H14Cl2O/c12-7-9(13)10(14)6-11-3-1-8(5-11)2-4-11/h1,3,8-9H,2,4-7H2
InChIKeyMURWAYIPCBZXIG-UHFFFAOYSA-N
MW233.14 g/mol
LogP3.15
Rot. Bonds4

About 1-(1-bicyclo[2.2.1]hept-2-enyl)-3,4-dichlorobutan-2-one

1-(1-bicyclo[2.2.1]hept-2-enyl)-3,4-dichlorobutan-2-one (PubChem CID 87441997) has the molecular formula C11H14Cl2O and a molecular weight of 233.14 g/mol. Its IUPAC name is 1-(1-bicyclo[2.2.1]hept-2-enyl)-3,4-dichlorobutan-2-one.

Molecular Properties

Compound Name1-(1-bicyclo[2.2.1]hept-2-enyl)-3,4-dichlorobutan-2-one
PubChem CID87441997
Molecular FormulaC11H14Cl2O
Molecular Weight233.14 g/mol
Exact Mass232.04
IUPAC Name1-(1-bicyclo[2.2.1]hept-2-enyl)-3,4-dichlorobutan-2-one
SMILESO=C(CC12C=CC(CC1)C2)C(Cl)CCl
InChIInChI=1S/C11H14Cl2O/c12-7-9(13)10(14)6-11-3-1-8(5-11)2-4-11/h1,3,8-9H,2,4-7H2
InChIKeyMURWAYIPCBZXIG-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[2.2.1]hept-2-enyl)-3,4-dichlorobutan-2-one?
The IUPAC name of 1-(1-bicyclo[2.2.1]hept-2-enyl)-3,4-dichlorobutan-2-one (CID 87441997) is 1-(1-bicyclo[2.2.1]hept-2-enyl)-3,4-dichlorobutan-2-one.
What is the SMILES notation for 1-(1-bicyclo[2.2.1]hept-2-enyl)-3,4-dichlorobutan-2-one?
The canonical SMILES for 1-(1-bicyclo[2.2.1]hept-2-enyl)-3,4-dichlorobutan-2-one is O=C(CC12C=CC(CC1)C2)C(Cl)CCl.
What is the InChIKey of 1-(1-bicyclo[2.2.1]hept-2-enyl)-3,4-dichlorobutan-2-one?
The InChIKey is MURWAYIPCBZXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O/c12-7-9(13)10(14)6-11-3-1-8(5-11)2-4-11/h1,3,8-9H,2,4-7H2.
What are the key properties of 1-(1-bicyclo[2.2.1]hept-2-enyl)-3,4-dichlorobutan-2-one?
1-(1-bicyclo[2.2.1]hept-2-enyl)-3,4-dichlorobutan-2-one has a molecular weight of 233.14 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[2.2.1]hept-2-enyl)-3,4-dichlorobutan-2-one is sourced from PubChem (CID 87441997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).