2,6-dinitroheptane

C7H14N2O4 — CID 14320906

IUPAC2,6-dinitroheptane
SMILESCC(CCCC(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H14N2O4/c1-6(8(10)11)4-3-5-7(2)9(12)13/h6-7H,3-5H2,1-2H3
InChIKeyBQADLKZPZZAGCT-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.49
Rot. Bonds6

About 2,6-dinitroheptane

2,6-dinitroheptane (PubChem CID 14320906) has the molecular formula C7H14N2O4 and a molecular weight of 190.20 g/mol. Its IUPAC name is 2,6-dinitroheptane.

Molecular Properties

Compound Name2,6-dinitroheptane
PubChem CID14320906
Molecular FormulaC7H14N2O4
Molecular Weight190.20 g/mol
Exact Mass190.10
IUPAC Name2,6-dinitroheptane
SMILESCC(CCCC(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H14N2O4/c1-6(8(10)11)4-3-5-7(2)9(12)13/h6-7H,3-5H2,1-2H3
InChIKeyBQADLKZPZZAGCT-UHFFFAOYSA-N
XLogP1.49
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.49
H-Bond Donors ≤ 50
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'}

Analyze 2,6-dinitroheptane 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 2,6-dinitroheptane?
The IUPAC name of 2,6-dinitroheptane (CID 14320906) is 2,6-dinitroheptane.
What is the SMILES notation for 2,6-dinitroheptane?
The canonical SMILES for 2,6-dinitroheptane is CC(CCCC(C)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,6-dinitroheptane?
The InChIKey is BQADLKZPZZAGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O4/c1-6(8(10)11)4-3-5-7(2)9(12)13/h6-7H,3-5H2,1-2H3.
What are the key properties of 2,6-dinitroheptane?
2,6-dinitroheptane has a molecular weight of 190.20 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dinitroheptane is sourced from PubChem (CID 14320906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).