2-(3-aminocyclohexyl)oxy-5-nitropyridine-3-carbonitrile

C12H14N4O3 — CID 79464691

IUPAC2-(3-aminocyclohexyl)oxy-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1OC1CCCC(N)C1
InChIInChI=1S/C12H14N4O3/c13-6-8-4-10(16(17)18)7-15-12(8)19-11-3-1-2-9(14)5-11/h4,7,9,11H,1-3,5,14H2
InChIKeyXGICVJVAMOJWKL-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.51
Rot. Bonds3

About 2-(3-aminocyclohexyl)oxy-5-nitropyridine-3-carbonitrile

2-(3-aminocyclohexyl)oxy-5-nitropyridine-3-carbonitrile (PubChem CID 79464691) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-(3-aminocyclohexyl)oxy-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-aminocyclohexyl)oxy-5-nitropyridine-3-carbonitrile
PubChem CID79464691
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-(3-aminocyclohexyl)oxy-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1OC1CCCC(N)C1
InChIInChI=1S/C12H14N4O3/c13-6-8-4-10(16(17)18)7-15-12(8)19-11-3-1-2-9(14)5-11/h4,7,9,11H,1-3,5,14H2
InChIKeyXGICVJVAMOJWKL-UHFFFAOYSA-N
XLogP1.51
TPSA115.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.51
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 2-(3-aminocyclohexyl)oxy-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-(3-aminocyclohexyl)oxy-5-nitropyridine-3-carbonitrile (CID 79464691) is 2-(3-aminocyclohexyl)oxy-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-aminocyclohexyl)oxy-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-(3-aminocyclohexyl)oxy-5-nitropyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cnc1OC1CCCC(N)C1.
What is the InChIKey of 2-(3-aminocyclohexyl)oxy-5-nitropyridine-3-carbonitrile?
The InChIKey is XGICVJVAMOJWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c13-6-8-4-10(16(17)18)7-15-12(8)19-11-3-1-2-9(14)5-11/h4,7,9,11H,1-3,5,14H2.
What are the key properties of 2-(3-aminocyclohexyl)oxy-5-nitropyridine-3-carbonitrile?
2-(3-aminocyclohexyl)oxy-5-nitropyridine-3-carbonitrile has a molecular weight of 262.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminocyclohexyl)oxy-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 79464691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).