6-N-heptan-2-yl-3-nitropyridine-2,6-diamine

C12H20N4O2 — CID 79825693

IUPAC6-N-heptan-2-yl-3-nitropyridine-2,6-diamine
SMILESCCCCCC(C)Nc1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C12H20N4O2/c1-3-4-5-6-9(2)14-11-8-7-10(16(17)18)12(13)15-11/h7-9H,3-6H2,1-2H3,(H3,13,14,15)
InChIKeyNXWJVSDTZJQODB-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.95
Rot. Bonds7

About 6-N-heptan-2-yl-3-nitropyridine-2,6-diamine

6-N-heptan-2-yl-3-nitropyridine-2,6-diamine (PubChem CID 79825693) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 6-N-heptan-2-yl-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-heptan-2-yl-3-nitropyridine-2,6-diamine
PubChem CID79825693
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name6-N-heptan-2-yl-3-nitropyridine-2,6-diamine
SMILESCCCCCC(C)Nc1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C12H20N4O2/c1-3-4-5-6-9(2)14-11-8-7-10(16(17)18)12(13)15-11/h7-9H,3-6H2,1-2H3,(H3,13,14,15)
InChIKeyNXWJVSDTZJQODB-UHFFFAOYSA-N
XLogP2.95
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile
CID 103471442
3-nitro-6-N-octylpyridine-2,6-diamine
CID 110180521
6-N-butyl-3-nitropyridine-2,6-diamine
CID 79827989
6-N-(2-ethylhexyl)-3-nitropyridine-2,6-diamine
CID 107816541
2-[(6-amino-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79827629
6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine
CID 113494870
6-N-[2-(dimethylamino)propyl]-3-nitropyridine-2,6-diamine
CID 79825900
2-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
CID 114176414
methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate
CID 79826081
2-nitro-N-nonan-2-ylaniline
CID 43718170
4-methyl-2-nitro-N-nonan-2-ylaniline
CID 43718690
6-N-(1-cyclopentylethyl)-3-nitropyridine-2,6-diamine
CID 79815469

Frequently Asked Questions

What is the IUPAC name of 6-N-heptan-2-yl-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-heptan-2-yl-3-nitropyridine-2,6-diamine (CID 79825693) is 6-N-heptan-2-yl-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-heptan-2-yl-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-heptan-2-yl-3-nitropyridine-2,6-diamine is CCCCCC(C)Nc1ccc([N+](=O)[O-])c(N)n1.
What is the InChIKey of 6-N-heptan-2-yl-3-nitropyridine-2,6-diamine?
The InChIKey is NXWJVSDTZJQODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-3-4-5-6-9(2)14-11-8-7-10(16(17)18)12(13)15-11/h7-9H,3-6H2,1-2H3,(H3,13,14,15).
What are the key properties of 6-N-heptan-2-yl-3-nitropyridine-2,6-diamine?
6-N-heptan-2-yl-3-nitropyridine-2,6-diamine has a molecular weight of 252.32 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-heptan-2-yl-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 79825693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).