[6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate

C8H17N3O6 — CID 53230735

IUPAC[6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate
SMILESCCNCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C8H17N3O6/c1-2-9-6-4-3-5-8(17-11(14)15)7-16-10(12)13/h8-9H,2-7H2,1H3
InChIKeyFNHMRDSRDCACAH-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.55
Rot. Bonds11

About [6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate

[6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate (PubChem CID 53230735) has the molecular formula C8H17N3O6 and a molecular weight of 251.24 g/mol. Its IUPAC name is [6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate.

Molecular Properties

Compound Name[6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate
PubChem CID53230735
Molecular FormulaC8H17N3O6
Molecular Weight251.24 g/mol
Exact Mass251.11
IUPAC Name[6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate
SMILESCCNCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C8H17N3O6/c1-2-9-6-4-3-5-8(17-11(14)15)7-16-10(12)13/h8-9H,2-7H2,1H3
InChIKeyFNHMRDSRDCACAH-UHFFFAOYSA-N
XLogP0.55
TPSA116.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate 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 [6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate?
The IUPAC name of [6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate (CID 53230735) is [6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate.
What is the SMILES notation for [6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate?
The canonical SMILES for [6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate is CCNCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of [6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate?
The InChIKey is FNHMRDSRDCACAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O6/c1-2-9-6-4-3-5-8(17-11(14)15)7-16-10(12)13/h8-9H,2-7H2,1H3.
What are the key properties of [6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate?
[6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate has a molecular weight of 251.24 g/mol, XLogP of 0.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate is sourced from PubChem (CID 53230735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).