6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile

C14H18N4O2 — CID 103471178

IUPAC6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
SMILESCC1CCCC(Nc2ccc([N+](=O)[O-])c(C#N)n2)C1C
InChIInChI=1S/C14H18N4O2/c1-9-4-3-5-11(10(9)2)16-14-7-6-13(18(19)20)12(8-15)17-14/h6-7,9-11H,3-5H2,1-2H3,(H,16,17)
InChIKeyCUFIRMBDELZZEK-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.10
Rot. Bonds3

About 6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile

6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile (PubChem CID 103471178) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
PubChem CID103471178
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
SMILESCC1CCCC(Nc2ccc([N+](=O)[O-])c(C#N)n2)C1C
InChIInChI=1S/C14H18N4O2/c1-9-4-3-5-11(10(9)2)16-14-7-6-13(18(19)20)12(8-15)17-14/h6-7,9-11H,3-5H2,1-2H3,(H,16,17)
InChIKeyCUFIRMBDELZZEK-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
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

3-nitro-6-[(2-propan-2-ylcyclohexyl)amino]pyridine-2-carbonitrile
CID 103471906
6-[(2-aminocyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103472216
6-[(2-ethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471422
6-[(4-methylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471198
N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 43078427
6-[(3,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471885
5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 65341865
6-[(3-methoxycyclobutyl)amino]-3-nitropyridine-2-carbonitrile
CID 103578096
6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile
CID 103471684
3-nitro-6-[(4-propylcyclohexyl)amino]pyridine-2-carbonitrile
CID 103471477
6-[(2,3-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403458
3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline
CID 82862272

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile (CID 103471178) is 6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile is CC1CCCC(Nc2ccc([N+](=O)[O-])c(C#N)n2)C1C.
What is the InChIKey of 6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile?
The InChIKey is CUFIRMBDELZZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9-4-3-5-11(10(9)2)16-14-7-6-13(18(19)20)12(8-15)17-14/h6-7,9-11H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile?
6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile has a molecular weight of 274.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103471178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).