3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile

C14H20N4O2 — CID 103471442

IUPAC3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile
SMILESCCCCCCC(C)Nc1ccc([N+](=O)[O-])c(C#N)n1
InChIInChI=1S/C14H20N4O2/c1-3-4-5-6-7-11(2)16-14-9-8-13(18(19)20)12(10-15)17-14/h8-9,11H,3-7H2,1-2H3,(H,16,17)
InChIKeyDPGDHZUBWRWCAK-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.63
Rot. Bonds8

About 3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile

3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile (PubChem CID 103471442) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile
PubChem CID103471442
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile
SMILESCCCCCCC(C)Nc1ccc([N+](=O)[O-])c(C#N)n1
InChIInChI=1S/C14H20N4O2/c1-3-4-5-6-7-11(2)16-14-9-8-13(18(19)20)12(10-15)17-14/h8-9,11H,3-7H2,1-2H3,(H,16,17)
InChIKeyDPGDHZUBWRWCAK-UHFFFAOYSA-N
XLogP3.63
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
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

6-N-heptan-2-yl-3-nitropyridine-2,6-diamine
CID 79825693
2-nitro-5-(octan-2-ylamino)benzonitrile
CID 115500236
3-amino-6-(hexan-2-ylamino)pyridine-2-carbonitrile
CID 103468203
6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
CID 103472001
2-nitro-N-nonan-2-ylaniline
CID 43718170
6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471487
6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
CID 103471695
6-[1-(4-chlorophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471463
6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471465
4-methyl-2-nitro-N-nonan-2-ylaniline
CID 43718690
4-nitro-N-nonan-2-ylaniline
CID 43719788
6-[1-(2-chlorophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471461

Frequently Asked Questions

What is the IUPAC name of 3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile?
The IUPAC name of 3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile (CID 103471442) is 3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile.
What is the SMILES notation for 3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile?
The canonical SMILES for 3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile is CCCCCCC(C)Nc1ccc([N+](=O)[O-])c(C#N)n1.
What is the InChIKey of 3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile?
The InChIKey is DPGDHZUBWRWCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-3-4-5-6-7-11(2)16-14-9-8-13(18(19)20)12(10-15)17-14/h8-9,11H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile?
3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile is sourced from PubChem (CID 103471442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).