1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(dimethylamino)propan-1-one

C12H19NO — CID 3301102

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H19NO/c1-13(2)6-5-12(14)11-8-9-3-4-10(11)7-9/h3-4,9-11H,5-8H2,1-2H3
InChIKeyOVVUOSUVIXQZRB-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.72
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(dimethylamino)propan-1-one

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(dimethylamino)propan-1-one (PubChem CID 3301102) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(dimethylamino)propan-1-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(dimethylamino)propan-1-one
PubChem CID3301102
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H19NO/c1-13(2)6-5-12(14)11-8-9-3-4-10(11)7-9/h3-4,9-11H,5-8H2,1-2H3
InChIKeyOVVUOSUVIXQZRB-UHFFFAOYSA-N
XLogP1.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.72
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)-3-(dimethylamino)propan-1-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(dimethylamino)propan-1-one (CID 3301102) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(dimethylamino)propan-1-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(dimethylamino)propan-1-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(dimethylamino)propan-1-one is CN(C)CCC(=O)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(dimethylamino)propan-1-one?
The InChIKey is OVVUOSUVIXQZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-13(2)6-5-12(14)11-8-9-3-4-10(11)7-9/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(dimethylamino)propan-1-one?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(dimethylamino)propan-1-one has a molecular weight of 193.29 g/mol, XLogP of 1.72, 4 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)-3-(dimethylamino)propan-1-one is sourced from PubChem (CID 3301102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).