2-(3-azabicyclo[3.1.0]hexane-1-carboximidoyl)-6-chloroaniline

C12H14ClN3 — CID 168941575

IUPAC2-(3-azabicyclo[3.1.0]hexane-1-carboximidoyl)-6-chloroaniline
SMILES[H]/N=C(\c1cccc(Cl)c1N)C12CNCC1C2
InChIInChI=1S/C12H14ClN3/c13-9-3-1-2-8(10(9)14)11(15)12-4-7(12)5-16-6-12/h1-3,7,15-16H,4-6,14H2/b15-11+
InChIKeyGQIRWJSFDZUDCX-RVDMUPIBSA-N
MW235.72 g/mol
LogP1.90
Rot. Bonds2

About 2-(3-azabicyclo[3.1.0]hexane-1-carboximidoyl)-6-chloroaniline

2-(3-azabicyclo[3.1.0]hexane-1-carboximidoyl)-6-chloroaniline (PubChem CID 168941575) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexane-1-carboximidoyl)-6-chloroaniline.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexane-1-carboximidoyl)-6-chloroaniline
PubChem CID168941575
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name2-(3-azabicyclo[3.1.0]hexane-1-carboximidoyl)-6-chloroaniline
SMILES[H]/N=C(\c1cccc(Cl)c1N)C12CNCC1C2
InChIInChI=1S/C12H14ClN3/c13-9-3-1-2-8(10(9)14)11(15)12-4-7(12)5-16-6-12/h1-3,7,15-16H,4-6,14H2/b15-11+
InChIKeyGQIRWJSFDZUDCX-RVDMUPIBSA-N
XLogP1.90
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexane-1-carboximidoyl)-6-chloroaniline?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexane-1-carboximidoyl)-6-chloroaniline (CID 168941575) is 2-(3-azabicyclo[3.1.0]hexane-1-carboximidoyl)-6-chloroaniline.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexane-1-carboximidoyl)-6-chloroaniline?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexane-1-carboximidoyl)-6-chloroaniline is [H]/N=C(\c1cccc(Cl)c1N)C12CNCC1C2.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexane-1-carboximidoyl)-6-chloroaniline?
The InChIKey is GQIRWJSFDZUDCX-RVDMUPIBSA-N. The full InChI is InChI=1S/C12H14ClN3/c13-9-3-1-2-8(10(9)14)11(15)12-4-7(12)5-16-6-12/h1-3,7,15-16H,4-6,14H2/b15-11+.
What are the key properties of 2-(3-azabicyclo[3.1.0]hexane-1-carboximidoyl)-6-chloroaniline?
2-(3-azabicyclo[3.1.0]hexane-1-carboximidoyl)-6-chloroaniline has a molecular weight of 235.72 g/mol, XLogP of 1.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexane-1-carboximidoyl)-6-chloroaniline is sourced from PubChem (CID 168941575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).