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

C12H19NO — CID 3052857

IUPAC2-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCCCC1(C(N)=O)CC2C=CC1C2
InChIInChI=1S/C12H19NO/c1-2-3-6-12(11(13)14)8-9-4-5-10(12)7-9/h4-5,9-10H,2-3,6-8H2,1H3,(H2,13,14)
InChIKeyKPBLDAHKHFNSCN-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.24
Rot. Bonds4

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

2-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 3052857) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name2-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID3052857
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCCCC1(C(N)=O)CC2C=CC1C2
InChIInChI=1S/C12H19NO/c1-2-3-6-12(11(13)14)8-9-4-5-10(12)7-9/h4-5,9-10H,2-3,6-8H2,1H3,(H2,13,14)
InChIKeyKPBLDAHKHFNSCN-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 2-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 2-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 3052857) is 2-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 2-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 2-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide is CCCCC1(C(N)=O)CC2C=CC1C2.
What is the InChIKey of 2-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is KPBLDAHKHFNSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-3-6-12(11(13)14)8-9-4-5-10(12)7-9/h4-5,9-10H,2-3,6-8H2,1H3,(H2,13,14).
What are the key properties of 2-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
2-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 2-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 3052857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).