7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane

C12H15N3O2 — CID 59316236

IUPAC7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESCc1cc(N2C3CCC2CC3)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O2/c1-8-6-12(13-7-11(8)15(16)17)14-9-2-3-10(14)5-4-9/h6-7,9-10H,2-5H2,1H3
InChIKeyMTAFSJNZGOGUJR-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.43
Rot. Bonds2

About 7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane

7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane (PubChem CID 59316236) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane
PubChem CID59316236
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESCc1cc(N2C3CCC2CC3)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O2/c1-8-6-12(13-7-11(8)15(16)17)14-9-2-3-10(14)5-4-9/h6-7,9-10H,2-5H2,1H3
InChIKeyMTAFSJNZGOGUJR-UHFFFAOYSA-N
XLogP2.43
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.43
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 7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The IUPAC name of 7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane (CID 59316236) is 7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for 7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane is Cc1cc(N2C3CCC2CC3)ncc1[N+](=O)[O-].
What is the InChIKey of 7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The InChIKey is MTAFSJNZGOGUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8-6-12(13-7-11(8)15(16)17)14-9-2-3-10(14)5-4-9/h6-7,9-10H,2-5H2,1H3.
What are the key properties of 7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane?
7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane has a molecular weight of 233.27 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 59316236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).