7-azabicyclo[4.1.0]heptane-7-carbonitrile

C7H10N2 — CID 45087106

IUPAC7-azabicyclo[4.1.0]heptane-7-carbonitrile
SMILESN#CN1C2CCCCC21
InChIInChI=1S/C7H10N2/c8-5-9-6-3-1-2-4-7(6)9/h6-7H,1-4H2
InChIKeyTWWHIBJOHXWRBS-UHFFFAOYSA-N
MW122.17 g/mol
LogP1.09
Rot. Bonds

About 7-azabicyclo[4.1.0]heptane-7-carbonitrile

7-azabicyclo[4.1.0]heptane-7-carbonitrile (PubChem CID 45087106) has the molecular formula C7H10N2 and a molecular weight of 122.17 g/mol. Its IUPAC name is 7-azabicyclo[4.1.0]heptane-7-carbonitrile.

Molecular Properties

Compound Name7-azabicyclo[4.1.0]heptane-7-carbonitrile
PubChem CID45087106
Molecular FormulaC7H10N2
Molecular Weight122.17 g/mol
Exact Mass122.08
IUPAC Name7-azabicyclo[4.1.0]heptane-7-carbonitrile
SMILESN#CN1C2CCCCC21
InChIInChI=1S/C7H10N2/c8-5-9-6-3-1-2-4-7(6)9/h6-7H,1-4H2
InChIKeyTWWHIBJOHXWRBS-UHFFFAOYSA-N
XLogP1.09
TPSA26.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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2-morpholin-4-ylcyclohexane-1-carbonitrile
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2-(4-cyclopropylpiperazin-1-yl)cycloheptane-1-carbonitrile
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3-methyl-2-oxocycloheptane-1-carbonitrile
CID 11094808
2-(8-azaspiro[4.5]decan-8-yl)cyclohexane-1-carbonitrile
CID 55166038
(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonitrile;hydrochloride
CID 162690628
2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile
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cyclopentane-1,2-dicarbonitrile
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Frequently Asked Questions

What is the IUPAC name of 7-azabicyclo[4.1.0]heptane-7-carbonitrile?
The IUPAC name of 7-azabicyclo[4.1.0]heptane-7-carbonitrile (CID 45087106) is 7-azabicyclo[4.1.0]heptane-7-carbonitrile.
What is the SMILES notation for 7-azabicyclo[4.1.0]heptane-7-carbonitrile?
The canonical SMILES for 7-azabicyclo[4.1.0]heptane-7-carbonitrile is N#CN1C2CCCCC21.
What is the InChIKey of 7-azabicyclo[4.1.0]heptane-7-carbonitrile?
The InChIKey is TWWHIBJOHXWRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2/c8-5-9-6-3-1-2-4-7(6)9/h6-7H,1-4H2.
What are the key properties of 7-azabicyclo[4.1.0]heptane-7-carbonitrile?
7-azabicyclo[4.1.0]heptane-7-carbonitrile has a molecular weight of 122.17 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azabicyclo[4.1.0]heptane-7-carbonitrile is sourced from PubChem (CID 45087106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).