N-cycloheptyl-3,5-dinitropyridin-2-amine

C12H16N4O4 — CID 71836620

IUPACN-cycloheptyl-3,5-dinitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NC2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O4/c17-15(18)10-7-11(16(19)20)12(13-8-10)14-9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H,13,14)
InChIKeyLUALYJQKFYZDSO-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.03
Rot. Bonds4

About N-cycloheptyl-3,5-dinitropyridin-2-amine

N-cycloheptyl-3,5-dinitropyridin-2-amine (PubChem CID 71836620) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is N-cycloheptyl-3,5-dinitropyridin-2-amine.

Molecular Properties

Compound NameN-cycloheptyl-3,5-dinitropyridin-2-amine
PubChem CID71836620
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC NameN-cycloheptyl-3,5-dinitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NC2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O4/c17-15(18)10-7-11(16(19)20)12(13-8-10)14-9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H,13,14)
InChIKeyLUALYJQKFYZDSO-UHFFFAOYSA-N
XLogP3.03
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.03
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'}

Analyze N-cycloheptyl-3,5-dinitropyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-3,5-dinitropyridin-2-amine?
The IUPAC name of N-cycloheptyl-3,5-dinitropyridin-2-amine (CID 71836620) is N-cycloheptyl-3,5-dinitropyridin-2-amine.
What is the SMILES notation for N-cycloheptyl-3,5-dinitropyridin-2-amine?
The canonical SMILES for N-cycloheptyl-3,5-dinitropyridin-2-amine is O=[N+]([O-])c1cnc(NC2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-cycloheptyl-3,5-dinitropyridin-2-amine?
The InChIKey is LUALYJQKFYZDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c17-15(18)10-7-11(16(19)20)12(13-8-10)14-9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H,13,14).
What are the key properties of N-cycloheptyl-3,5-dinitropyridin-2-amine?
N-cycloheptyl-3,5-dinitropyridin-2-amine has a molecular weight of 280.28 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-3,5-dinitropyridin-2-amine is sourced from PubChem (CID 71836620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).