2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile

C14H18N4O2 — CID 79869946

IUPAC2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile
SMILESCC1(C)CCCCC1Nc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H18N4O2/c1-14(2)6-4-3-5-12(14)17-13-10(8-15)7-11(9-16-13)18(19)20/h7,9,12H,3-6H2,1-2H3,(H,16,17)
InChIKeyIHDKBJXTGDYNMF-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.24
Rot. Bonds3

About 2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile

2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile (PubChem CID 79869946) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile
PubChem CID79869946
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile
SMILESCC1(C)CCCCC1Nc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H18N4O2/c1-14(2)6-4-3-5-12(14)17-13-10(8-15)7-11(9-16-13)18(19)20/h7,9,12H,3-6H2,1-2H3,(H,16,17)
InChIKeyIHDKBJXTGDYNMF-UHFFFAOYSA-N
XLogP3.24
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.24
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

4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66249714
2-(azepan-4-ylamino)-5-nitropyridine-3-carbonitrile
CID 107173872
N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 79828651
2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline
CID 79828883
2-(2-adamantylamino)-5-nitropyridine-3-carbonitrile
CID 15207366
2-[(2,2-dimethylcyclohexyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 79870452
2-(2-cyclohexyloxyethylamino)-5-nitropyridine-3-carbonitrile
CID 62198247
5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile
CID 80612340
N-(2,2-dimethylcyclohexyl)-6-methyl-3-nitropyridin-2-amine
CID 81139047
6-chloro-N-(2,2-dimethylcyclohexyl)-4-nitropyridin-2-amine
CID 114070861
N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79859591
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile (CID 79869946) is 2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile is CC1(C)CCCCC1Nc1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile?
The InChIKey is IHDKBJXTGDYNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-14(2)6-4-3-5-12(14)17-13-10(8-15)7-11(9-16-13)18(19)20/h7,9,12H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile?
2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile has a molecular weight of 274.32 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 79869946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).