2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile

C13H17N5O2 — CID 83025967

IUPAC2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile
SMILESCC1CCCC(C)N1Nc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O2/c1-9-4-3-5-10(2)17(9)16-13-12(18(19)20)11(8-14)6-7-15-13/h6-7,9-10H,3-5H2,1-2H3,(H,15,16)
InChIKeyNLCNIVMSJCLCKH-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.45
Rot. Bonds3

About 2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile

2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile (PubChem CID 83025967) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile
PubChem CID83025967
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile
SMILESCC1CCCC(C)N1Nc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O2/c1-9-4-3-5-10(2)17(9)16-13-12(18(19)20)11(8-14)6-7-15-13/h6-7,9-10H,3-5H2,1-2H3,(H,15,16)
InChIKeyNLCNIVMSJCLCKH-UHFFFAOYSA-N
XLogP2.45
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3-nitropyridin-2-amine
CID 83026251
2-(cyclobutylamino)-3-nitropyridine-4-carbonitrile
CID 80712109
2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile
CID 82814093
3-nitro-2-(pyrrol-1-ylamino)pyridine-4-carbonitrile
CID 82813995
2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80712425
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-carbonitrile
CID 80711391
3-nitro-2-(pyrrolidin-3-ylamino)pyridine-4-carbonitrile
CID 82813443
2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile
CID 80719136
2-[(2-aminocyclopropyl)amino]-3-nitropyridine-4-carbonitrile
CID 82812926
2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 115697038
3-nitro-2-(thiolan-3-ylamino)pyridine-4-carbonitrile
CID 103764758

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile (CID 83025967) is 2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile is CC1CCCC(C)N1Nc1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile?
The InChIKey is NLCNIVMSJCLCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-9-4-3-5-10(2)17(9)16-13-12(18(19)20)11(8-14)6-7-15-13/h6-7,9-10H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile?
2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile has a molecular weight of 275.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 83025967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).