1-(dinitromethyl)pyridin-2-imine

C6H6N4O4 — CID 71411228

IUPAC1-(dinitromethyl)pyridin-2-imine
SMILES[H]/N=c1\ccccn1C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H6N4O4/c7-5-3-1-2-4-8(5)6(9(11)12)10(13)14/h1-4,6-7H/b7-5+
InChIKeyBGFMEALRWFWMCF-FNORWQNLSA-N
MW198.14 g/mol
LogP-0.02
Rot. Bonds3

About 1-(dinitromethyl)pyridin-2-imine

1-(dinitromethyl)pyridin-2-imine (PubChem CID 71411228) has the molecular formula C6H6N4O4 and a molecular weight of 198.14 g/mol. Its IUPAC name is 1-(dinitromethyl)pyridin-2-imine.

Molecular Properties

Compound Name1-(dinitromethyl)pyridin-2-imine
PubChem CID71411228
Molecular FormulaC6H6N4O4
Molecular Weight198.14 g/mol
Exact Mass198.04
IUPAC Name1-(dinitromethyl)pyridin-2-imine
SMILES[H]/N=c1\ccccn1C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H6N4O4/c7-5-3-1-2-4-8(5)6(9(11)12)10(13)14/h1-4,6-7H/b7-5+
InChIKeyBGFMEALRWFWMCF-FNORWQNLSA-N
XLogP-0.02
TPSA115.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(dinitromethyl)pyridin-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(dinitromethyl)pyridin-2-imine?
The IUPAC name of 1-(dinitromethyl)pyridin-2-imine (CID 71411228) is 1-(dinitromethyl)pyridin-2-imine.
What is the SMILES notation for 1-(dinitromethyl)pyridin-2-imine?
The canonical SMILES for 1-(dinitromethyl)pyridin-2-imine is [H]/N=c1\ccccn1C([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-(dinitromethyl)pyridin-2-imine?
The InChIKey is BGFMEALRWFWMCF-FNORWQNLSA-N. The full InChI is InChI=1S/C6H6N4O4/c7-5-3-1-2-4-8(5)6(9(11)12)10(13)14/h1-4,6-7H/b7-5+.
What are the key properties of 1-(dinitromethyl)pyridin-2-imine?
1-(dinitromethyl)pyridin-2-imine has a molecular weight of 198.14 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dinitromethyl)pyridin-2-imine is sourced from PubChem (CID 71411228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).