3-[6-chloro-5-(2-nitroethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane

C12H14ClN3O2 — CID 156826538

IUPAC3-[6-chloro-5-(2-nitroethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane
SMILESO=[N+]([O-])CCc1ccc(N2CC3CC3C2)nc1Cl
InChIInChI=1S/C12H14ClN3O2/c13-12-8(3-4-16(17)18)1-2-11(14-12)15-6-9-5-10(9)7-15/h1-2,9-10H,3-7H2
InChIKeyZGTFJPLLAGTVLD-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.01
Rot. Bonds4

About 3-[6-chloro-5-(2-nitroethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane

3-[6-chloro-5-(2-nitroethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 156826538) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 3-[6-chloro-5-(2-nitroethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[6-chloro-5-(2-nitroethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane
PubChem CID156826538
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name3-[6-chloro-5-(2-nitroethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane
SMILESO=[N+]([O-])CCc1ccc(N2CC3CC3C2)nc1Cl
InChIInChI=1S/C12H14ClN3O2/c13-12-8(3-4-16(17)18)1-2-11(14-12)15-6-9-5-10(9)7-15/h1-2,9-10H,3-7H2
InChIKeyZGTFJPLLAGTVLD-UHFFFAOYSA-N
XLogP2.01
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 3-[6-chloro-5-(2-nitroethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-[6-chloro-5-(2-nitroethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane (CID 156826538) is 3-[6-chloro-5-(2-nitroethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[6-chloro-5-(2-nitroethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[6-chloro-5-(2-nitroethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane is O=[N+]([O-])CCc1ccc(N2CC3CC3C2)nc1Cl.
What is the InChIKey of 3-[6-chloro-5-(2-nitroethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is ZGTFJPLLAGTVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c13-12-8(3-4-16(17)18)1-2-11(14-12)15-6-9-5-10(9)7-15/h1-2,9-10H,3-7H2.
What are the key properties of 3-[6-chloro-5-(2-nitroethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane?
3-[6-chloro-5-(2-nitroethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 267.72 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-5-(2-nitroethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 156826538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).