N-cyclooctyl-5-nitropyridin-2-amine

C13H19N3O2 — CID 596455

IUPACN-cyclooctyl-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NC2CCCCCCC2)nc1
InChIInChI=1S/C13H19N3O2/c17-16(18)12-8-9-13(14-10-12)15-11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H,14,15)
InChIKeyHCDCUCIGHWMYFX-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.51
Rot. Bonds3

About N-cyclooctyl-5-nitropyridin-2-amine

N-cyclooctyl-5-nitropyridin-2-amine (PubChem CID 596455) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-cyclooctyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-cyclooctyl-5-nitropyridin-2-amine
PubChem CID596455
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-cyclooctyl-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NC2CCCCCCC2)nc1
InChIInChI=1S/C13H19N3O2/c17-16(18)12-8-9-13(14-10-12)15-11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H,14,15)
InChIKeyHCDCUCIGHWMYFX-UHFFFAOYSA-N
XLogP3.51
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-cyclooctyl-5-nitropyridin-2-amine?
The IUPAC name of N-cyclooctyl-5-nitropyridin-2-amine (CID 596455) is N-cyclooctyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-cyclooctyl-5-nitropyridin-2-amine?
The canonical SMILES for N-cyclooctyl-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NC2CCCCCCC2)nc1.
What is the InChIKey of N-cyclooctyl-5-nitropyridin-2-amine?
The InChIKey is HCDCUCIGHWMYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c17-16(18)12-8-9-13(14-10-12)15-11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H,14,15).
What are the key properties of N-cyclooctyl-5-nitropyridin-2-amine?
N-cyclooctyl-5-nitropyridin-2-amine has a molecular weight of 249.31 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-5-nitropyridin-2-amine is sourced from PubChem (CID 596455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).