(1S,6R,7R)-N,N-diethylbicyclo[4.1.0]hept-2-ene-7-carboxamide

C12H19NO — CID 102245479

IUPAC(1S,6R,7R)-N,N-diethylbicyclo[4.1.0]hept-2-ene-7-carboxamide
SMILESCCN(CC)C(=O)[C@H]1[C@H]2C=CCC[C@H]21
InChIInChI=1S/C12H19NO/c1-3-13(4-2)12(14)11-9-7-5-6-8-10(9)11/h5,7,9-11H,3-4,6,8H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyAJHKNYNKQMAKQA-AXFHLTTASA-N
MW193.29 g/mol
LogP2.07
Rot. Bonds3

About (1S,6R,7R)-N,N-diethylbicyclo[4.1.0]hept-2-ene-7-carboxamide

(1S,6R,7R)-N,N-diethylbicyclo[4.1.0]hept-2-ene-7-carboxamide (PubChem CID 102245479) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (1S,6R,7R)-N,N-diethylbicyclo[4.1.0]hept-2-ene-7-carboxamide.

Molecular Properties

Compound Name(1S,6R,7R)-N,N-diethylbicyclo[4.1.0]hept-2-ene-7-carboxamide
PubChem CID102245479
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(1S,6R,7R)-N,N-diethylbicyclo[4.1.0]hept-2-ene-7-carboxamide
SMILESCCN(CC)C(=O)[C@H]1[C@H]2C=CCC[C@H]21
InChIInChI=1S/C12H19NO/c1-3-13(4-2)12(14)11-9-7-5-6-8-10(9)11/h5,7,9-11H,3-4,6,8H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyAJHKNYNKQMAKQA-AXFHLTTASA-N
XLogP2.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
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 (1S,6R,7R)-N,N-diethylbicyclo[4.1.0]hept-2-ene-7-carboxamide?
The IUPAC name of (1S,6R,7R)-N,N-diethylbicyclo[4.1.0]hept-2-ene-7-carboxamide (CID 102245479) is (1S,6R,7R)-N,N-diethylbicyclo[4.1.0]hept-2-ene-7-carboxamide.
What is the SMILES notation for (1S,6R,7R)-N,N-diethylbicyclo[4.1.0]hept-2-ene-7-carboxamide?
The canonical SMILES for (1S,6R,7R)-N,N-diethylbicyclo[4.1.0]hept-2-ene-7-carboxamide is CCN(CC)C(=O)[C@H]1[C@H]2C=CCC[C@H]21.
What is the InChIKey of (1S,6R,7R)-N,N-diethylbicyclo[4.1.0]hept-2-ene-7-carboxamide?
The InChIKey is AJHKNYNKQMAKQA-AXFHLTTASA-N. The full InChI is InChI=1S/C12H19NO/c1-3-13(4-2)12(14)11-9-7-5-6-8-10(9)11/h5,7,9-11H,3-4,6,8H2,1-2H3/t9-,10+,11-/m0/s1.
What are the key properties of (1S,6R,7R)-N,N-diethylbicyclo[4.1.0]hept-2-ene-7-carboxamide?
(1S,6R,7R)-N,N-diethylbicyclo[4.1.0]hept-2-ene-7-carboxamide has a molecular weight of 193.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-N,N-diethylbicyclo[4.1.0]hept-2-ene-7-carboxamide is sourced from PubChem (CID 102245479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).