3-aminobicyclo[2.1.1]hexane-1-carbonitrile

C7H10N2 — CID 153367303

IUPAC3-aminobicyclo[2.1.1]hexane-1-carbonitrile
SMILESN#CC12CC(N)C(C1)C2
InChIInChI=1S/C7H10N2/c8-4-7-1-5(2-7)6(9)3-7/h5-6H,1-3,9H2
InChIKeyXCYCWXDSKUQCLL-UHFFFAOYSA-N
MW122.17 g/mol
LogP0.64
Rot. Bonds

About 3-aminobicyclo[2.1.1]hexane-1-carbonitrile

3-aminobicyclo[2.1.1]hexane-1-carbonitrile (PubChem CID 153367303) has the molecular formula C7H10N2 and a molecular weight of 122.17 g/mol. Its IUPAC name is 3-aminobicyclo[2.1.1]hexane-1-carbonitrile.

Molecular Properties

Compound Name3-aminobicyclo[2.1.1]hexane-1-carbonitrile
PubChem CID153367303
Molecular FormulaC7H10N2
Molecular Weight122.17 g/mol
Exact Mass122.08
IUPAC Name3-aminobicyclo[2.1.1]hexane-1-carbonitrile
SMILESN#CC12CC(N)C(C1)C2
InChIInChI=1S/C7H10N2/c8-4-7-1-5(2-7)6(9)3-7/h5-6H,1-3,9H2
InChIKeyXCYCWXDSKUQCLL-UHFFFAOYSA-N
XLogP0.64
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-aminobicyclo[2.1.1]hexane-1-carbonitrile?
The IUPAC name of 3-aminobicyclo[2.1.1]hexane-1-carbonitrile (CID 153367303) is 3-aminobicyclo[2.1.1]hexane-1-carbonitrile.
What is the SMILES notation for 3-aminobicyclo[2.1.1]hexane-1-carbonitrile?
The canonical SMILES for 3-aminobicyclo[2.1.1]hexane-1-carbonitrile is N#CC12CC(N)C(C1)C2.
What is the InChIKey of 3-aminobicyclo[2.1.1]hexane-1-carbonitrile?
The InChIKey is XCYCWXDSKUQCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2/c8-4-7-1-5(2-7)6(9)3-7/h5-6H,1-3,9H2.
What are the key properties of 3-aminobicyclo[2.1.1]hexane-1-carbonitrile?
3-aminobicyclo[2.1.1]hexane-1-carbonitrile has a molecular weight of 122.17 g/mol, XLogP of 0.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobicyclo[2.1.1]hexane-1-carbonitrile is sourced from PubChem (CID 153367303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).