6-[2-(aminomethyl)cyclohexyl]oxy-3-nitropyridine-2-carbonitrile

C13H16N4O3 — CID 103473314

IUPAC6-[2-(aminomethyl)cyclohexyl]oxy-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(OC2CCCCC2CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c14-7-9-3-1-2-4-12(9)20-13-6-5-11(17(18)19)10(8-15)16-13/h5-6,9,12H,1-4,7,14H2
InChIKeyBVVJSGBUZNKKKY-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.76
Rot. Bonds4

About 6-[2-(aminomethyl)cyclohexyl]oxy-3-nitropyridine-2-carbonitrile

6-[2-(aminomethyl)cyclohexyl]oxy-3-nitropyridine-2-carbonitrile (PubChem CID 103473314) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 6-[2-(aminomethyl)cyclohexyl]oxy-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[2-(aminomethyl)cyclohexyl]oxy-3-nitropyridine-2-carbonitrile
PubChem CID103473314
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name6-[2-(aminomethyl)cyclohexyl]oxy-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(OC2CCCCC2CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c14-7-9-3-1-2-4-12(9)20-13-6-5-11(17(18)19)10(8-15)16-13/h5-6,9,12H,1-4,7,14H2
InChIKeyBVVJSGBUZNKKKY-UHFFFAOYSA-N
XLogP1.76
TPSA115.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(aminomethyl)cyclohexyl]oxy-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[2-(aminomethyl)cyclohexyl]oxy-3-nitropyridine-2-carbonitrile (CID 103473314) is 6-[2-(aminomethyl)cyclohexyl]oxy-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[2-(aminomethyl)cyclohexyl]oxy-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[2-(aminomethyl)cyclohexyl]oxy-3-nitropyridine-2-carbonitrile is N#Cc1nc(OC2CCCCC2CN)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[2-(aminomethyl)cyclohexyl]oxy-3-nitropyridine-2-carbonitrile?
The InChIKey is BVVJSGBUZNKKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c14-7-9-3-1-2-4-12(9)20-13-6-5-11(17(18)19)10(8-15)16-13/h5-6,9,12H,1-4,7,14H2.
What are the key properties of 6-[2-(aminomethyl)cyclohexyl]oxy-3-nitropyridine-2-carbonitrile?
6-[2-(aminomethyl)cyclohexyl]oxy-3-nitropyridine-2-carbonitrile has a molecular weight of 276.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)cyclohexyl]oxy-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103473314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).