2,6-dinitrohexan-1-ol

C6H12N2O5 — CID 119097327

IUPAC2,6-dinitrohexan-1-ol
SMILESO=[N+]([O-])CCCCC(CO)[N+](=O)[O-]
InChIInChI=1S/C6H12N2O5/c9-5-6(8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2
InChIKeyPOJINFRUHWODOB-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.07
Rot. Bonds7

About 2,6-dinitrohexan-1-ol

2,6-dinitrohexan-1-ol (PubChem CID 119097327) has the molecular formula C6H12N2O5 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2,6-dinitrohexan-1-ol.

Molecular Properties

Compound Name2,6-dinitrohexan-1-ol
PubChem CID119097327
Molecular FormulaC6H12N2O5
Molecular Weight192.17 g/mol
Exact Mass192.07
IUPAC Name2,6-dinitrohexan-1-ol
SMILESO=[N+]([O-])CCCCC(CO)[N+](=O)[O-]
InChIInChI=1S/C6H12N2O5/c9-5-6(8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2
InChIKeyPOJINFRUHWODOB-UHFFFAOYSA-N
XLogP0.07
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-dinitrohexan-1-ol 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-dinitrohexan-1-ol?
The IUPAC name of 2,6-dinitrohexan-1-ol (CID 119097327) is 2,6-dinitrohexan-1-ol.
What is the SMILES notation for 2,6-dinitrohexan-1-ol?
The canonical SMILES for 2,6-dinitrohexan-1-ol is O=[N+]([O-])CCCCC(CO)[N+](=O)[O-].
What is the InChIKey of 2,6-dinitrohexan-1-ol?
The InChIKey is POJINFRUHWODOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O5/c9-5-6(8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2.
What are the key properties of 2,6-dinitrohexan-1-ol?
2,6-dinitrohexan-1-ol has a molecular weight of 192.17 g/mol, XLogP of 0.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dinitrohexan-1-ol is sourced from PubChem (CID 119097327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).