1-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C12H19NO — CID 69426440

IUPAC1-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCCCC12C=CC(CC1C(N)=O)C2
InChIInChI=1S/C12H19NO/c1-2-3-5-12-6-4-9(8-12)7-10(12)11(13)14/h4,6,9-10H,2-3,5,7-8H2,1H3,(H2,13,14)
InChIKeyBKHWLOMCXUINFL-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.24
Rot. Bonds4

About 1-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide

1-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 69426440) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name1-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID69426440
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCCCC12C=CC(CC1C(N)=O)C2
InChIInChI=1S/C12H19NO/c1-2-3-5-12-6-4-9(8-12)7-10(12)11(13)14/h4,6,9-10H,2-3,5,7-8H2,1H3,(H2,13,14)
InChIKeyBKHWLOMCXUINFL-UHFFFAOYSA-N
XLogP2.24
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 1-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 69426440) is 1-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 1-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 1-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide is CCCCC12C=CC(CC1C(N)=O)C2.
What is the InChIKey of 1-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is BKHWLOMCXUINFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-3-5-12-6-4-9(8-12)7-10(12)11(13)14/h4,6,9-10H,2-3,5,7-8H2,1H3,(H2,13,14).
What are the key properties of 1-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
1-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 193.29 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 69426440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).