1-(2-bicyclo[2.2.1]hept-5-enyl)-4-(dimethylamino)butan-1-one

C13H21NO — CID 21416500

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-4-(dimethylamino)butan-1-one
SMILESCN(C)CCCC(=O)C1CC2C=CC1C2
InChIInChI=1S/C13H21NO/c1-14(2)7-3-4-13(15)12-9-10-5-6-11(12)8-10/h5-6,10-12H,3-4,7-9H2,1-2H3
InChIKeyUIRMTGZWVXPZDV-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.11
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-(dimethylamino)butan-1-one

1-(2-bicyclo[2.2.1]hept-5-enyl)-4-(dimethylamino)butan-1-one (PubChem CID 21416500) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-(dimethylamino)butan-1-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-4-(dimethylamino)butan-1-one
PubChem CID21416500
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-4-(dimethylamino)butan-1-one
SMILESCN(C)CCCC(=O)C1CC2C=CC1C2
InChIInChI=1S/C13H21NO/c1-14(2)7-3-4-13(15)12-9-10-5-6-11(12)8-10/h5-6,10-12H,3-4,7-9H2,1-2H3
InChIKeyUIRMTGZWVXPZDV-UHFFFAOYSA-N
XLogP2.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-(dimethylamino)butan-1-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-(dimethylamino)butan-1-one (CID 21416500) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-(dimethylamino)butan-1-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-(dimethylamino)butan-1-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-(dimethylamino)butan-1-one is CN(C)CCCC(=O)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-(dimethylamino)butan-1-one?
The InChIKey is UIRMTGZWVXPZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-14(2)7-3-4-13(15)12-9-10-5-6-11(12)8-10/h5-6,10-12H,3-4,7-9H2,1-2H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-(dimethylamino)butan-1-one?
1-(2-bicyclo[2.2.1]hept-5-enyl)-4-(dimethylamino)butan-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-(dimethylamino)butan-1-one is sourced from PubChem (CID 21416500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).