3-isocyano-8-azabicyclo[3.2.1]octane

C8H12N2 — CID 58414627

IUPAC3-isocyano-8-azabicyclo[3.2.1]octane
SMILES[C-]#[N+]C1CC2CCC(C1)N2
InChIInChI=1S/C8H12N2/c1-9-8-4-6-2-3-7(5-8)10-6/h6-8,10H,2-5H2
InChIKeyBVEIGKLTQXNEMN-UHFFFAOYSA-N
MW136.20 g/mol
LogP1.19
Rot. Bonds

About 3-isocyano-8-azabicyclo[3.2.1]octane

3-isocyano-8-azabicyclo[3.2.1]octane (PubChem CID 58414627) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 3-isocyano-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-isocyano-8-azabicyclo[3.2.1]octane
PubChem CID58414627
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name3-isocyano-8-azabicyclo[3.2.1]octane
SMILES[C-]#[N+]C1CC2CCC(C1)N2
InChIInChI=1S/C8H12N2/c1-9-8-4-6-2-3-7(5-8)10-6/h6-8,10H,2-5H2
InChIKeyBVEIGKLTQXNEMN-UHFFFAOYSA-N
XLogP1.19
TPSA16.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane
CID 90736283
3-cyclopropyl-8-azabicyclo[3.2.1]octane
CID 105429641
(1R,5R)-8-azabicyclo[3.2.1]octan-3-amine
CID 98048984
8-azabicyclo[3.2.1]octan-3-yl(methyl)phosphane
CID 143702313
3-hydroperoxy-8-azabicyclo[3.2.1]octane
CID 88926780
3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane
CID 22012229
6-azabicyclo[3.1.1]heptane;methanol
CID 169176721
(1S,5R)-3-propan-2-ylsulfonyl-8-azabicyclo[3.2.1]octane
CID 97301302
3-ethylsulfonyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 72716338
3-(2,2,2-trifluoroethoxy)-8-azabicyclo[3.2.1]octane
CID 130481076
2-(8-azabicyclo[3.2.1]octan-3-yl)ethanamine
CID 79614840
3-[cyclopropyl(difluoro)methyl]-8-azabicyclo[3.2.1]octane
CID 105453548

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-isocyano-8-azabicyclo[3.2.1]octane (CID 58414627) is 3-isocyano-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-isocyano-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-isocyano-8-azabicyclo[3.2.1]octane is [C-]#[N+]C1CC2CCC(C1)N2.
What is the InChIKey of 3-isocyano-8-azabicyclo[3.2.1]octane?
The InChIKey is BVEIGKLTQXNEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-9-8-4-6-2-3-7(5-8)10-6/h6-8,10H,2-5H2.
What are the key properties of 3-isocyano-8-azabicyclo[3.2.1]octane?
3-isocyano-8-azabicyclo[3.2.1]octane has a molecular weight of 136.20 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 58414627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).