3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile

C13H15N5O2 — CID 107488895

IUPAC3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCCC2=CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O2/c14-9-11-4-8-17-13(12(11)18(19)20)16-7-3-10-1-5-15-6-2-10/h1,4,8,15H,2-3,5-7H2,(H,16,17)
InChIKeyNWNDVTQNOHLWHM-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.58
Rot. Bonds5

About 3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile

3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile (PubChem CID 107488895) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile
PubChem CID107488895
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCCC2=CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O2/c14-9-11-4-8-17-13(12(11)18(19)20)16-7-3-10-1-5-15-6-2-10/h1,4,8,15H,2-3,5-7H2,(H,16,17)
InChIKeyNWNDVTQNOHLWHM-UHFFFAOYSA-N
XLogP1.58
TPSA103.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile
CID 82795197
6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine
CID 107489618
2-[2-(2-methylphenyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80711333
3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile
CID 113257427
3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile
CID 114794553
2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 107489607
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
6-methyl-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-3-carbonitrile
CID 107488727
5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine
CID 107488721
5-[(4-cyano-3-nitro-2-pyridinyl)amino]pentanamide
CID 106238915
N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
CID 103764562
3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile
CID 115696994

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile?
The IUPAC name of 3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile (CID 107488895) is 3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile.
What is the SMILES notation for 3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile?
The canonical SMILES for 3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile is N#Cc1ccnc(NCCC2=CCNCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile?
The InChIKey is NWNDVTQNOHLWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c14-9-11-4-8-17-13(12(11)18(19)20)16-7-3-10-1-5-15-6-2-10/h1,4,8,15H,2-3,5-7H2,(H,16,17).
What are the key properties of 3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile?
3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile has a molecular weight of 273.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile is sourced from PubChem (CID 107488895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).