N-butan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C12H19NO — CID 42909913

IUPACN-butan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCC(C)NC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H19NO/c1-3-8(2)13-12(14)11-7-9-4-5-10(11)6-9/h4-5,8-11H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyJCYGPKMLSIBCRO-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.11
Rot. Bonds3

About N-butan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide

N-butan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 42909913) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is N-butan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-butan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID42909913
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC NameN-butan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCC(C)NC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H19NO/c1-3-8(2)13-12(14)11-7-9-4-5-10(11)6-9/h4-5,8-11H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyJCYGPKMLSIBCRO-UHFFFAOYSA-N
XLogP2.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.11
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 N-butan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-butan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 42909913) is N-butan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-butan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-butan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide is CCC(C)NC(=O)C1CC2C=CC1C2.
What is the InChIKey of N-butan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is JCYGPKMLSIBCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-8(2)13-12(14)11-7-9-4-5-10(11)6-9/h4-5,8-11H,3,6-7H2,1-2H3,(H,13,14).
What are the key properties of N-butan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-butan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 193.29 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 42909913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).