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

C14H18N4O2 — CID 103471885

IUPAC6-[(3,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
SMILESCC1(C)CCCC(Nc2ccc([N+](=O)[O-])c(C#N)n2)C1
InChIInChI=1S/C14H18N4O2/c1-14(2)7-3-4-10(8-14)16-13-6-5-12(18(19)20)11(9-15)17-13/h5-6,10H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyNUPYVXVDFHUNIB-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.24
Rot. Bonds3

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

6-[(3,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile (PubChem CID 103471885) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 6-[(3,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(3,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
PubChem CID103471885
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name6-[(3,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
SMILESCC1(C)CCCC(Nc2ccc([N+](=O)[O-])c(C#N)n2)C1
InChIInChI=1S/C14H18N4O2/c1-14(2)7-3-4-10(8-14)16-13-6-5-12(18(19)20)11(9-15)17-13/h5-6,10H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyNUPYVXVDFHUNIB-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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Frequently Asked Questions

What is the IUPAC name of 6-[(3,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[(3,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile (CID 103471885) is 6-[(3,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[(3,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[(3,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile is CC1(C)CCCC(Nc2ccc([N+](=O)[O-])c(C#N)n2)C1.
What is the InChIKey of 6-[(3,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile?
The InChIKey is NUPYVXVDFHUNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-14(2)7-3-4-10(8-14)16-13-6-5-12(18(19)20)11(9-15)17-13/h5-6,10H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 6-[(3,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile?
6-[(3,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-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-[(3,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103471885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).