2-(2-chloro-4-pyridinyl)-6-methylidene-2-azabicyclo[2.2.0]hexan-5-amine

C11H12ClN3 — CID 134516088

IUPAC2-(2-chloro-4-pyridinyl)-6-methylidene-2-azabicyclo[2.2.0]hexan-5-amine
SMILESC=C1C(N)C2CN(c3ccnc(Cl)c3)C12
InChIInChI=1S/C11H12ClN3/c1-6-10(13)8-5-15(11(6)8)7-2-3-14-9(12)4-7/h2-4,8,10-11H,1,5,13H2
InChIKeyGLLBSPNMBCSQDX-UHFFFAOYSA-N
MW221.69 g/mol
LogP1.44
Rot. Bonds1

About 2-(2-chloro-4-pyridinyl)-6-methylidene-2-azabicyclo[2.2.0]hexan-5-amine

2-(2-chloro-4-pyridinyl)-6-methylidene-2-azabicyclo[2.2.0]hexan-5-amine (PubChem CID 134516088) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-(2-chloro-4-pyridinyl)-6-methylidene-2-azabicyclo[2.2.0]hexan-5-amine.

Molecular Properties

Compound Name2-(2-chloro-4-pyridinyl)-6-methylidene-2-azabicyclo[2.2.0]hexan-5-amine
PubChem CID134516088
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name2-(2-chloro-4-pyridinyl)-6-methylidene-2-azabicyclo[2.2.0]hexan-5-amine
SMILESC=C1C(N)C2CN(c3ccnc(Cl)c3)C12
InChIInChI=1S/C11H12ClN3/c1-6-10(13)8-5-15(11(6)8)7-2-3-14-9(12)4-7/h2-4,8,10-11H,1,5,13H2
InChIKeyGLLBSPNMBCSQDX-UHFFFAOYSA-N
XLogP1.44
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-pyridinyl)-6-methylidene-2-azabicyclo[2.2.0]hexan-5-amine?
The IUPAC name of 2-(2-chloro-4-pyridinyl)-6-methylidene-2-azabicyclo[2.2.0]hexan-5-amine (CID 134516088) is 2-(2-chloro-4-pyridinyl)-6-methylidene-2-azabicyclo[2.2.0]hexan-5-amine.
What is the SMILES notation for 2-(2-chloro-4-pyridinyl)-6-methylidene-2-azabicyclo[2.2.0]hexan-5-amine?
The canonical SMILES for 2-(2-chloro-4-pyridinyl)-6-methylidene-2-azabicyclo[2.2.0]hexan-5-amine is C=C1C(N)C2CN(c3ccnc(Cl)c3)C12.
What is the InChIKey of 2-(2-chloro-4-pyridinyl)-6-methylidene-2-azabicyclo[2.2.0]hexan-5-amine?
The InChIKey is GLLBSPNMBCSQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-6-10(13)8-5-15(11(6)8)7-2-3-14-9(12)4-7/h2-4,8,10-11H,1,5,13H2.
What are the key properties of 2-(2-chloro-4-pyridinyl)-6-methylidene-2-azabicyclo[2.2.0]hexan-5-amine?
2-(2-chloro-4-pyridinyl)-6-methylidene-2-azabicyclo[2.2.0]hexan-5-amine has a molecular weight of 221.69 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-pyridinyl)-6-methylidene-2-azabicyclo[2.2.0]hexan-5-amine is sourced from PubChem (CID 134516088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).