6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile

C14H18N4O2 — CID 103471718

IUPAC6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile
SMILESCC1(C)CCC(Nc2ncc(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N4O2/c1-14(2)5-3-11(4-6-14)17-13-12(18(19)20)7-10(8-15)9-16-13/h7,9,11H,3-6H2,1-2H3,(H,16,17)
InChIKeyCUFTZDJBCVARCF-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.24
Rot. Bonds3

About 6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile

6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile (PubChem CID 103471718) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile
PubChem CID103471718
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile
SMILESCC1(C)CCC(Nc2ncc(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N4O2/c1-14(2)5-3-11(4-6-14)17-13-12(18(19)20)7-10(8-15)9-16-13/h7,9,11H,3-6H2,1-2H3,(H,16,17)
InChIKeyCUFTZDJBCVARCF-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

6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carbonitrile
CID 103471174
6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 103472329
6-[(2-methylcyclopentyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471641
N-(3,3-dimethylcyclopentyl)-5-methyl-3-nitropyridin-2-amine
CID 115880998
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
6-[(3,3-dimethylcyclopentyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114546978
5-nitro-6-[(2-oxopiperidin-3-yl)amino]pyridine-3-carbonitrile
CID 103471557
N-cyclopropyl-5-methyl-3-nitropyridin-2-amine
CID 46738807
6-[(1-cyanocyclopropyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 170427998
6-(cyclobutylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471221
N-cycloheptyl-3,5-dinitropyridin-2-amine
CID 71836620
5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile
CID 170428144

Frequently Asked Questions

What is the IUPAC name of 6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile (CID 103471718) is 6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile is CC1(C)CCC(Nc2ncc(C#N)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile?
The InChIKey is CUFTZDJBCVARCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-14(2)5-3-11(4-6-14)17-13-12(18(19)20)7-10(8-15)9-16-13/h7,9,11H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile?
6-[(4,4-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 6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103471718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).