N-(3,5-dimethylcyclohexyl)-2-nitropyridin-3-amine

C13H19N3O2 — CID 112692570

IUPACN-(3,5-dimethylcyclohexyl)-2-nitropyridin-3-amine
SMILESCC1CC(C)CC(Nc2cccnc2[N+](=O)[O-])C1
InChIInChI=1S/C13H19N3O2/c1-9-6-10(2)8-11(7-9)15-12-4-3-5-14-13(12)16(17)18/h3-5,9-11,15H,6-8H2,1-2H3
InChIKeyWQNMJPNOFXQJOF-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.23
Rot. Bonds3

About N-(3,5-dimethylcyclohexyl)-2-nitropyridin-3-amine

N-(3,5-dimethylcyclohexyl)-2-nitropyridin-3-amine (PubChem CID 112692570) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(3,5-dimethylcyclohexyl)-2-nitropyridin-3-amine.

Molecular Properties

Compound NameN-(3,5-dimethylcyclohexyl)-2-nitropyridin-3-amine
PubChem CID112692570
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-(3,5-dimethylcyclohexyl)-2-nitropyridin-3-amine
SMILESCC1CC(C)CC(Nc2cccnc2[N+](=O)[O-])C1
InChIInChI=1S/C13H19N3O2/c1-9-6-10(2)8-11(7-9)15-12-4-3-5-14-13(12)16(17)18/h3-5,9-11,15H,6-8H2,1-2H3
InChIKeyWQNMJPNOFXQJOF-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
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-(3,5-dimethylcyclohexyl)-2-nitropyridin-3-amine?
The IUPAC name of N-(3,5-dimethylcyclohexyl)-2-nitropyridin-3-amine (CID 112692570) is N-(3,5-dimethylcyclohexyl)-2-nitropyridin-3-amine.
What is the SMILES notation for N-(3,5-dimethylcyclohexyl)-2-nitropyridin-3-amine?
The canonical SMILES for N-(3,5-dimethylcyclohexyl)-2-nitropyridin-3-amine is CC1CC(C)CC(Nc2cccnc2[N+](=O)[O-])C1.
What is the InChIKey of N-(3,5-dimethylcyclohexyl)-2-nitropyridin-3-amine?
The InChIKey is WQNMJPNOFXQJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-6-10(2)8-11(7-9)15-12-4-3-5-14-13(12)16(17)18/h3-5,9-11,15H,6-8H2,1-2H3.
What are the key properties of N-(3,5-dimethylcyclohexyl)-2-nitropyridin-3-amine?
N-(3,5-dimethylcyclohexyl)-2-nitropyridin-3-amine has a molecular weight of 249.31 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylcyclohexyl)-2-nitropyridin-3-amine is sourced from PubChem (CID 112692570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).