3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane

C11H13N3O2 — CID 66907896

IUPAC3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane
SMILESO=[N+]([O-])c1ccc(N2CC3CCC3C2)nc1
InChIInChI=1S/C11H13N3O2/c15-14(16)10-3-4-11(12-5-10)13-6-8-1-2-9(8)7-13/h3-5,8-9H,1-2,6-7H2
InChIKeyJTWOLAWPCMQKPK-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.84
Rot. Bonds2

About 3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane

3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane (PubChem CID 66907896) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane
PubChem CID66907896
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane
SMILESO=[N+]([O-])c1ccc(N2CC3CCC3C2)nc1
InChIInChI=1S/C11H13N3O2/c15-14(16)10-3-4-11(12-5-10)13-6-8-1-2-9(8)7-13/h3-5,8-9H,1-2,6-7H2
InChIKeyJTWOLAWPCMQKPK-UHFFFAOYSA-N
XLogP1.84
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane?
The IUPAC name of 3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane (CID 66907896) is 3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane.
What is the SMILES notation for 3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane?
The canonical SMILES for 3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane is O=[N+]([O-])c1ccc(N2CC3CCC3C2)nc1.
What is the InChIKey of 3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane?
The InChIKey is JTWOLAWPCMQKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c15-14(16)10-3-4-11(12-5-10)13-6-8-1-2-9(8)7-13/h3-5,8-9H,1-2,6-7H2.
What are the key properties of 3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane?
3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane has a molecular weight of 219.24 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane is sourced from PubChem (CID 66907896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).