5-cyclohexyl-1,3-dimethyl-2-nitrotriazinan-4-imine

C11H21N5O2 — CID 152649050

IUPAC5-cyclohexyl-1,3-dimethyl-2-nitrotriazinan-4-imine
SMILES[H]/N=C1/C(C2CCCCC2)CN(C)N([N+](=O)[O-])N1C
InChIInChI=1S/C11H21N5O2/c1-13-8-10(9-6-4-3-5-7-9)11(12)14(2)15(13)16(17)18/h9-10,12H,3-8H2,1-2H3/b12-11-
InChIKeyZHEAGAYLJHUSRE-QXMHVHEDSA-N
MW255.32 g/mol
LogP1.36
Rot. Bonds2

About 5-cyclohexyl-1,3-dimethyl-2-nitrotriazinan-4-imine

5-cyclohexyl-1,3-dimethyl-2-nitrotriazinan-4-imine (PubChem CID 152649050) has the molecular formula C11H21N5O2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 5-cyclohexyl-1,3-dimethyl-2-nitrotriazinan-4-imine.

Molecular Properties

Compound Name5-cyclohexyl-1,3-dimethyl-2-nitrotriazinan-4-imine
PubChem CID152649050
Molecular FormulaC11H21N5O2
Molecular Weight255.32 g/mol
Exact Mass255.17
IUPAC Name5-cyclohexyl-1,3-dimethyl-2-nitrotriazinan-4-imine
SMILES[H]/N=C1/C(C2CCCCC2)CN(C)N([N+](=O)[O-])N1C
InChIInChI=1S/C11H21N5O2/c1-13-8-10(9-6-4-3-5-7-9)11(12)14(2)15(13)16(17)18/h9-10,12H,3-8H2,1-2H3/b12-11-
InChIKeyZHEAGAYLJHUSRE-QXMHVHEDSA-N
XLogP1.36
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-cyclohexyl-1,3-dimethyl-2-nitrotriazinan-4-imine 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 5-cyclohexyl-1,3-dimethyl-2-nitrotriazinan-4-imine?
The IUPAC name of 5-cyclohexyl-1,3-dimethyl-2-nitrotriazinan-4-imine (CID 152649050) is 5-cyclohexyl-1,3-dimethyl-2-nitrotriazinan-4-imine.
What is the SMILES notation for 5-cyclohexyl-1,3-dimethyl-2-nitrotriazinan-4-imine?
The canonical SMILES for 5-cyclohexyl-1,3-dimethyl-2-nitrotriazinan-4-imine is [H]/N=C1/C(C2CCCCC2)CN(C)N([N+](=O)[O-])N1C.
What is the InChIKey of 5-cyclohexyl-1,3-dimethyl-2-nitrotriazinan-4-imine?
The InChIKey is ZHEAGAYLJHUSRE-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H21N5O2/c1-13-8-10(9-6-4-3-5-7-9)11(12)14(2)15(13)16(17)18/h9-10,12H,3-8H2,1-2H3/b12-11-.
What are the key properties of 5-cyclohexyl-1,3-dimethyl-2-nitrotriazinan-4-imine?
5-cyclohexyl-1,3-dimethyl-2-nitrotriazinan-4-imine has a molecular weight of 255.32 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1,3-dimethyl-2-nitrotriazinan-4-imine is sourced from PubChem (CID 152649050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).