3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine

C12H11N5O4 — CID 79826302

IUPAC3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
SMILESNc1nc(NCc2cccc([N+](=O)[O-])c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O4/c13-12-10(17(20)21)4-5-11(15-12)14-7-8-2-1-3-9(6-8)16(18)19/h1-6H,7H2,(H3,13,14,15)
InChIKeyVSEWAFJODSRAJW-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.09
Rot. Bonds5

About 3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine

3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine (PubChem CID 79826302) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is 3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine.

Molecular Properties

Compound Name3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
PubChem CID79826302
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC Name3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
SMILESNc1nc(NCc2cccc([N+](=O)[O-])c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O4/c13-12-10(17(20)21)4-5-11(15-12)14-7-8-2-1-3-9(6-8)16(18)19/h1-6H,7H2,(H3,13,14,15)
InChIKeyVSEWAFJODSRAJW-UHFFFAOYSA-N
XLogP2.09
TPSA137.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.09
H-Bond Donors ≤ 52
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'}

Analyze 3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine with MolForge

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

Launch Full Analysis

Related Compounds

6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 80648081
6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 116650455
2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 10083938
6-chloro-N-[(3-nitrophenyl)methyl]pyrazin-2-amine
CID 47453552
5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 62504025
N-[(3-nitrophenyl)methyl]-3-phenylpyrido[2,3-b]pyrazin-6-amine
CID 22725005
6-N-(2-methoxy-2-methylpropyl)-3-nitropyridine-2,6-diamine
CID 113450416
6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 79827105
6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine
CID 106194828
6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid
CID 66451490
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
6-N-butyl-3-nitropyridine-2,6-diamine
CID 79827989

Frequently Asked Questions

What is the IUPAC name of 3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine?
The IUPAC name of 3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine (CID 79826302) is 3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine.
What is the SMILES notation for 3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine?
The canonical SMILES for 3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine is Nc1nc(NCc2cccc([N+](=O)[O-])c2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine?
The InChIKey is VSEWAFJODSRAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4/c13-12-10(17(20)21)4-5-11(15-12)14-7-8-2-1-3-9(6-8)16(18)19/h1-6H,7H2,(H3,13,14,15).
What are the key properties of 3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine?
3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine has a molecular weight of 289.25 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine is sourced from PubChem (CID 79826302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).