2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile

C13H17N5O2 — CID 80719136

IUPAC2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile
SMILESCCN1CCCC(Nc2nccc(C#N)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N5O2/c1-2-17-7-3-4-11(9-17)16-13-12(18(19)20)10(8-14)5-6-15-13/h5-6,11H,2-4,7,9H2,1H3,(H,15,16)
InChIKeyXPGTWXVSLCIRAF-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.76
Rot. Bonds4

About 2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile

2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile (PubChem CID 80719136) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile
PubChem CID80719136
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile
SMILESCCN1CCCC(Nc2nccc(C#N)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N5O2/c1-2-17-7-3-4-11(9-17)16-13-12(18(19)20)10(8-14)5-6-15-13/h5-6,11H,2-4,7,9H2,1H3,(H,15,16)
InChIKeyXPGTWXVSLCIRAF-UHFFFAOYSA-N
XLogP1.76
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.76
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-(cyclobutylamino)-3-nitropyridine-4-carbonitrile
CID 80712109
2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-3-nitropyridine-4-carbonitrile
CID 133411802
2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile
CID 61171760
3-nitro-2-(pyrrolidin-3-ylamino)pyridine-4-carbonitrile
CID 82813443
3-nitro-2-(thiolan-3-ylamino)pyridine-4-carbonitrile
CID 103764758
1-ethyl-N-(1-methyl-4-nitropyrazol-3-yl)piperidin-3-amine
CID 103079772
3-nitro-2-[(2-pentan-3-yloxan-4-yl)amino]pyridine-4-carbonitrile
CID 133441647
2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 80711380
2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile
CID 83025967
2-[(2-aminocyclopropyl)amino]-3-nitropyridine-4-carbonitrile
CID 82812926
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
1-ethyl-N-[(4-nitrophenyl)methyl]piperidin-3-amine
CID 61171344

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile (CID 80719136) is 2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile is CCN1CCCC(Nc2nccc(C#N)c2[N+](=O)[O-])C1.
What is the InChIKey of 2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile?
The InChIKey is XPGTWXVSLCIRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-2-17-7-3-4-11(9-17)16-13-12(18(19)20)10(8-14)5-6-15-13/h5-6,11H,2-4,7,9H2,1H3,(H,15,16).
What are the key properties of 2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile?
2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile has a molecular weight of 275.31 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 80719136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).