3-nitrohexane-1,5-diol

C6H13NO4 — CID 88529002

IUPAC3-nitrohexane-1,5-diol
SMILESCC(O)CC(CCO)[N+](=O)[O-]
InChIInChI=1S/C6H13NO4/c1-5(9)4-6(2-3-8)7(10)11/h5-6,8-9H,2-4H2,1H3
InChIKeyFKNVXJWKNXSETP-UHFFFAOYSA-N
MW163.17 g/mol
LogP-0.22
Rot. Bonds5

About 3-nitrohexane-1,5-diol

3-nitrohexane-1,5-diol (PubChem CID 88529002) has the molecular formula C6H13NO4 and a molecular weight of 163.17 g/mol. Its IUPAC name is 3-nitrohexane-1,5-diol.

Molecular Properties

Compound Name3-nitrohexane-1,5-diol
PubChem CID88529002
Molecular FormulaC6H13NO4
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name3-nitrohexane-1,5-diol
SMILESCC(O)CC(CCO)[N+](=O)[O-]
InChIInChI=1S/C6H13NO4/c1-5(9)4-6(2-3-8)7(10)11/h5-6,8-9H,2-4H2,1H3
InChIKeyFKNVXJWKNXSETP-UHFFFAOYSA-N
XLogP-0.22
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitrohexane-1,5-diol?
The IUPAC name of 3-nitrohexane-1,5-diol (CID 88529002) is 3-nitrohexane-1,5-diol.
What is the SMILES notation for 3-nitrohexane-1,5-diol?
The canonical SMILES for 3-nitrohexane-1,5-diol is CC(O)CC(CCO)[N+](=O)[O-].
What is the InChIKey of 3-nitrohexane-1,5-diol?
The InChIKey is FKNVXJWKNXSETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4/c1-5(9)4-6(2-3-8)7(10)11/h5-6,8-9H,2-4H2,1H3.
What are the key properties of 3-nitrohexane-1,5-diol?
3-nitrohexane-1,5-diol has a molecular weight of 163.17 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrohexane-1,5-diol is sourced from PubChem (CID 88529002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).