1-(3-chloro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane

C11H11ClN2O2 — CID 135292641

IUPAC1-(3-chloro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
SMILESO=[N+]([O-])c1ccc(C23CNCC2C3)cc1Cl
InChIInChI=1S/C11H11ClN2O2/c12-9-3-7(1-2-10(9)14(15)16)11-4-8(11)5-13-6-11/h1-3,8,13H,4-6H2
InChIKeyLHQIWVWTVCHYAQ-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.11
Rot. Bonds2

About 1-(3-chloro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane

1-(3-chloro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 135292641) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 1-(3-chloro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-(3-chloro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID135292641
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name1-(3-chloro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
SMILESO=[N+]([O-])c1ccc(C23CNCC2C3)cc1Cl
InChIInChI=1S/C11H11ClN2O2/c12-9-3-7(1-2-10(9)14(15)16)11-4-8(11)5-13-6-11/h1-3,8,13H,4-6H2
InChIKeyLHQIWVWTVCHYAQ-UHFFFAOYSA-N
XLogP2.11
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-(3-chloro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane (CID 135292641) is 1-(3-chloro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-(3-chloro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-(3-chloro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane is O=[N+]([O-])c1ccc(C23CNCC2C3)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is LHQIWVWTVCHYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c12-9-3-7(1-2-10(9)14(15)16)11-4-8(11)5-13-6-11/h1-3,8,13H,4-6H2.
What are the key properties of 1-(3-chloro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane?
1-(3-chloro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 238.67 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 135292641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).