2-chloro-1,3-dinitrocyclohexane

C6H9ClN2O4 — CID 154109386

IUPAC2-chloro-1,3-dinitrocyclohexane
SMILESO=[N+]([O-])C1CCCC([N+](=O)[O-])C1Cl
InChIInChI=1S/C6H9ClN2O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h4-6H,1-3H2
InChIKeyBAYQZQQXKTVLJP-UHFFFAOYSA-N
MW208.60 g/mol
LogP1.07
Rot. Bonds2

About 2-chloro-1,3-dinitrocyclohexane

2-chloro-1,3-dinitrocyclohexane (PubChem CID 154109386) has the molecular formula C6H9ClN2O4 and a molecular weight of 208.60 g/mol. Its IUPAC name is 2-chloro-1,3-dinitrocyclohexane.

Molecular Properties

Compound Name2-chloro-1,3-dinitrocyclohexane
PubChem CID154109386
Molecular FormulaC6H9ClN2O4
Molecular Weight208.60 g/mol
Exact Mass208.03
IUPAC Name2-chloro-1,3-dinitrocyclohexane
SMILESO=[N+]([O-])C1CCCC([N+](=O)[O-])C1Cl
InChIInChI=1S/C6H9ClN2O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h4-6H,1-3H2
InChIKeyBAYQZQQXKTVLJP-UHFFFAOYSA-N
XLogP1.07
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.60
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-1,3-dinitrocyclohexane 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 2-chloro-1,3-dinitrocyclohexane?
The IUPAC name of 2-chloro-1,3-dinitrocyclohexane (CID 154109386) is 2-chloro-1,3-dinitrocyclohexane.
What is the SMILES notation for 2-chloro-1,3-dinitrocyclohexane?
The canonical SMILES for 2-chloro-1,3-dinitrocyclohexane is O=[N+]([O-])C1CCCC([N+](=O)[O-])C1Cl.
What is the InChIKey of 2-chloro-1,3-dinitrocyclohexane?
The InChIKey is BAYQZQQXKTVLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h4-6H,1-3H2.
What are the key properties of 2-chloro-1,3-dinitrocyclohexane?
2-chloro-1,3-dinitrocyclohexane has a molecular weight of 208.60 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-dinitrocyclohexane is sourced from PubChem (CID 154109386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).