2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile

C14H19N5O2 — CID 115697038

IUPAC2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile
SMILESCN1CCC(CCNc2nccc(C#N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N5O2/c1-18-8-4-11(5-9-18)2-6-16-14-13(19(20)21)12(10-15)3-7-17-14/h3,7,11H,2,4-6,8-9H2,1H3,(H,16,17)
InChIKeyGVCCMDWVMIHRDF-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.01
Rot. Bonds5

About 2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile

2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile (PubChem CID 115697038) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile
PubChem CID115697038
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile
SMILESCN1CCC(CCNc2nccc(C#N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N5O2/c1-18-8-4-11(5-9-18)2-6-16-14-13(19(20)21)12(10-15)3-7-17-14/h3,7,11H,2,4-6,8-9H2,1H3,(H,16,17)
InChIKeyGVCCMDWVMIHRDF-UHFFFAOYSA-N
XLogP2.01
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.01
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

2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80712425
3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile
CID 114794553
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitropyridin-2-amine
CID 115599538
6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine
CID 114516456
6-[2-(1-methylpiperidin-4-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472122
3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile
CID 115696994
3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile
CID 113257427
3-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile
CID 82795197
2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 113257425
N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
CID 103764562
2-(cyclobutylamino)-3-nitropyridine-4-carbonitrile
CID 80712109

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile (CID 115697038) is 2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile is CN1CCC(CCNc2nccc(C#N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile?
The InChIKey is GVCCMDWVMIHRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-18-8-4-11(5-9-18)2-6-16-14-13(19(20)21)12(10-15)3-7-17-14/h3,7,11H,2,4-6,8-9H2,1H3,(H,16,17).
What are the key properties of 2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile?
2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile has a molecular weight of 289.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 115697038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).