2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-carbonitrile

C14H18N4O2 — CID 80711391

IUPAC2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-carbonitrile
SMILESCC1CCC(Nc2nccc(C#N)c2[N+](=O)[O-])C(C)C1
InChIInChI=1S/C14H18N4O2/c1-9-3-4-12(10(2)7-9)17-14-13(18(19)20)11(8-15)5-6-16-14/h5-6,9-10,12H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyQXKJGOSUETUKKN-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.10
Rot. Bonds3

About 2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-carbonitrile

2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-carbonitrile (PubChem CID 80711391) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-carbonitrile
PubChem CID80711391
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-carbonitrile
SMILESCC1CCC(Nc2nccc(C#N)c2[N+](=O)[O-])C(C)C1
InChIInChI=1S/C14H18N4O2/c1-9-3-4-12(10(2)7-9)17-14-13(18(19)20)11(8-15)5-6-16-14/h5-6,9-10,12H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyQXKJGOSUETUKKN-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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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-carbonitrile (CID 80711391) is 2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-carbonitrile is CC1CCC(Nc2nccc(C#N)c2[N+](=O)[O-])C(C)C1.
What is the InChIKey of 2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-carbonitrile?
The InChIKey is QXKJGOSUETUKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9-3-4-12(10(2)7-9)17-14-13(18(19)20)11(8-15)5-6-16-14/h5-6,9-10,12H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-carbonitrile?
2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-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 2-[(2,4-dimethylcyclohexyl)amino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 80711391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).