2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile

C15H20N4O2 — CID 80712425

IUPAC2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile
SMILESCC1CCCC(CCNc2nccc(C#N)c2[N+](=O)[O-])C1
InChIInChI=1S/C15H20N4O2/c1-11-3-2-4-12(9-11)5-7-17-15-14(19(20)21)13(10-16)6-8-18-15/h6,8,11-12H,2-5,7,9H2,1H3,(H,17,18)
InChIKeyTUEHYPWSYCDNFE-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.49
Rot. Bonds5

About 2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile

2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile (PubChem CID 80712425) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile
PubChem CID80712425
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile
SMILESCC1CCCC(CCNc2nccc(C#N)c2[N+](=O)[O-])C1
InChIInChI=1S/C15H20N4O2/c1-11-3-2-4-12(9-11)5-7-17-15-14(19(20)21)13(10-16)6-8-18-15/h6,8,11-12H,2-5,7,9H2,1H3,(H,17,18)
InChIKeyTUEHYPWSYCDNFE-UHFFFAOYSA-N
XLogP3.49
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 115697038
3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile
CID 114794553
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
2-(cyclobutylamino)-3-nitropyridine-4-carbonitrile
CID 80712109
2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-carbonitrile
CID 80711391
2-[(2,6-dimethylpiperidin-1-yl)amino]-3-nitropyridine-4-carbonitrile
CID 83025967
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide
CID 115697003
2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-ethylethanesulfonamide
CID 103764633
3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile
CID 113257427
3-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile
CID 82795197
3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80835933
6-hydrazinyl-N-[2-(3-methylcyclohexyl)ethyl]-3-nitropyridin-2-amine
CID 80906290

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile (CID 80712425) is 2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile is CC1CCCC(CCNc2nccc(C#N)c2[N+](=O)[O-])C1.
What is the InChIKey of 2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile?
The InChIKey is TUEHYPWSYCDNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-11-3-2-4-12(9-11)5-7-17-15-14(19(20)21)13(10-16)6-8-18-15/h6,8,11-12H,2-5,7,9H2,1H3,(H,17,18).
What are the key properties of 2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile?
2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 80712425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).