2-(4-isocyanophenyl)-3-azabicyclo[3.1.0]hexane

C12H12N2 — CID 176842165

IUPAC2-(4-isocyanophenyl)-3-azabicyclo[3.1.0]hexane
SMILES[C-]#[N+]c1ccc(C2NCC3CC32)cc1
InChIInChI=1S/C12H12N2/c1-13-10-4-2-8(3-5-10)12-11-6-9(11)7-14-12/h2-5,9,11-12,14H,6-7H2
InChIKeyALJNDPJIORMNJI-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.52
Rot. Bonds1

About 2-(4-isocyanophenyl)-3-azabicyclo[3.1.0]hexane

2-(4-isocyanophenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 176842165) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-(4-isocyanophenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name2-(4-isocyanophenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID176842165
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name2-(4-isocyanophenyl)-3-azabicyclo[3.1.0]hexane
SMILES[C-]#[N+]c1ccc(C2NCC3CC32)cc1
InChIInChI=1S/C12H12N2/c1-13-10-4-2-8(3-5-10)12-11-6-9(11)7-14-12/h2-5,9,11-12,14H,6-7H2
InChIKeyALJNDPJIORMNJI-UHFFFAOYSA-N
XLogP2.52
TPSA16.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanophenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 2-(4-isocyanophenyl)-3-azabicyclo[3.1.0]hexane (CID 176842165) is 2-(4-isocyanophenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 2-(4-isocyanophenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 2-(4-isocyanophenyl)-3-azabicyclo[3.1.0]hexane is [C-]#[N+]c1ccc(C2NCC3CC32)cc1.
What is the InChIKey of 2-(4-isocyanophenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is ALJNDPJIORMNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-13-10-4-2-8(3-5-10)12-11-6-9(11)7-14-12/h2-5,9,11-12,14H,6-7H2.
What are the key properties of 2-(4-isocyanophenyl)-3-azabicyclo[3.1.0]hexane?
2-(4-isocyanophenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 184.24 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanophenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 176842165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).