3,5-dinitro-N-(pyridin-3-ylmethyl)pyridin-2-amine

C11H9N5O4 — CID 2859422

IUPAC3,5-dinitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCc2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9N5O4/c17-15(18)9-4-10(16(19)20)11(14-7-9)13-6-8-2-1-3-12-5-8/h1-5,7H,6H2,(H,13,14)
InChIKeyXWBWDBUMPUJSMN-UHFFFAOYSA-N
MW275.22 g/mol
LogP1.91
Rot. Bonds5

About 3,5-dinitro-N-(pyridin-3-ylmethyl)pyridin-2-amine

3,5-dinitro-N-(pyridin-3-ylmethyl)pyridin-2-amine (PubChem CID 2859422) has the molecular formula C11H9N5O4 and a molecular weight of 275.22 g/mol. Its IUPAC name is 3,5-dinitro-N-(pyridin-3-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name3,5-dinitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
PubChem CID2859422
Molecular FormulaC11H9N5O4
Molecular Weight275.22 g/mol
Exact Mass275.07
IUPAC Name3,5-dinitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCc2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9N5O4/c17-15(18)9-4-10(16(19)20)11(14-7-9)13-6-8-2-1-3-12-5-8/h1-5,7H,6H2,(H,13,14)
InChIKeyXWBWDBUMPUJSMN-UHFFFAOYSA-N
XLogP1.91
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-dinitro-N-(pyridin-3-ylmethyl)pyridin-2-amine?
The IUPAC name of 3,5-dinitro-N-(pyridin-3-ylmethyl)pyridin-2-amine (CID 2859422) is 3,5-dinitro-N-(pyridin-3-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 3,5-dinitro-N-(pyridin-3-ylmethyl)pyridin-2-amine?
The canonical SMILES for 3,5-dinitro-N-(pyridin-3-ylmethyl)pyridin-2-amine is O=[N+]([O-])c1cnc(NCc2cccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-(pyridin-3-ylmethyl)pyridin-2-amine?
The InChIKey is XWBWDBUMPUJSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O4/c17-15(18)9-4-10(16(19)20)11(14-7-9)13-6-8-2-1-3-12-5-8/h1-5,7H,6H2,(H,13,14).
What are the key properties of 3,5-dinitro-N-(pyridin-3-ylmethyl)pyridin-2-amine?
3,5-dinitro-N-(pyridin-3-ylmethyl)pyridin-2-amine has a molecular weight of 275.22 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(pyridin-3-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 2859422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).