N-(4-cyanobutyl)bicyclo[4.1.0]heptane-7-carboxamide

C13H20N2O — CID 79208844

IUPACN-(4-cyanobutyl)bicyclo[4.1.0]heptane-7-carboxamide
SMILESN#CCCCCNC(=O)C1C2CCCCC21
InChIInChI=1S/C13H20N2O/c14-8-4-1-5-9-15-13(16)12-10-6-2-3-7-11(10)12/h10-12H,1-7,9H2,(H,15,16)
InChIKeyWIHFGISQBAKSMC-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.23
Rot. Bonds5

About N-(4-cyanobutyl)bicyclo[4.1.0]heptane-7-carboxamide

N-(4-cyanobutyl)bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 79208844) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is N-(4-cyanobutyl)bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound NameN-(4-cyanobutyl)bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID79208844
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC NameN-(4-cyanobutyl)bicyclo[4.1.0]heptane-7-carboxamide
SMILESN#CCCCCNC(=O)C1C2CCCCC21
InChIInChI=1S/C13H20N2O/c14-8-4-1-5-9-15-13(16)12-10-6-2-3-7-11(10)12/h10-12H,1-7,9H2,(H,15,16)
InChIKeyWIHFGISQBAKSMC-UHFFFAOYSA-N
XLogP2.23
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanobutyl)bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of N-(4-cyanobutyl)bicyclo[4.1.0]heptane-7-carboxamide (CID 79208844) is N-(4-cyanobutyl)bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for N-(4-cyanobutyl)bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for N-(4-cyanobutyl)bicyclo[4.1.0]heptane-7-carboxamide is N#CCCCCNC(=O)C1C2CCCCC21.
What is the InChIKey of N-(4-cyanobutyl)bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is WIHFGISQBAKSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c14-8-4-1-5-9-15-13(16)12-10-6-2-3-7-11(10)12/h10-12H,1-7,9H2,(H,15,16).
What are the key properties of N-(4-cyanobutyl)bicyclo[4.1.0]heptane-7-carboxamide?
N-(4-cyanobutyl)bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 220.32 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanobutyl)bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 79208844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).