[(2S)-1-nitrooxybutan-2-yl] nitrate

C4H8N2O6 — CID 90974046

IUPAC[(2S)-1-nitrooxybutan-2-yl] nitrate
SMILESCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C4H8N2O6/c1-2-4(12-6(9)10)3-11-5(7)8/h4H,2-3H2,1H3/t4-/m0/s1
InChIKeyCTISQZXTUUHJNC-BYPYZUCNSA-N
MW180.12 g/mol
LogP0.18
Rot. Bonds6

About [(2S)-1-nitrooxybutan-2-yl] nitrate

[(2S)-1-nitrooxybutan-2-yl] nitrate (PubChem CID 90974046) has the molecular formula C4H8N2O6 and a molecular weight of 180.12 g/mol. Its IUPAC name is [(2S)-1-nitrooxybutan-2-yl] nitrate.

Molecular Properties

Compound Name[(2S)-1-nitrooxybutan-2-yl] nitrate
PubChem CID90974046
Molecular FormulaC4H8N2O6
Molecular Weight180.12 g/mol
Exact Mass180.04
IUPAC Name[(2S)-1-nitrooxybutan-2-yl] nitrate
SMILESCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C4H8N2O6/c1-2-4(12-6(9)10)3-11-5(7)8/h4H,2-3H2,1H3/t4-/m0/s1
InChIKeyCTISQZXTUUHJNC-BYPYZUCNSA-N
XLogP0.18
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-nitrooxybutan-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 [(2S)-1-nitrooxybutan-2-yl] nitrate?
The IUPAC name of [(2S)-1-nitrooxybutan-2-yl] nitrate (CID 90974046) is [(2S)-1-nitrooxybutan-2-yl] nitrate.
What is the SMILES notation for [(2S)-1-nitrooxybutan-2-yl] nitrate?
The canonical SMILES for [(2S)-1-nitrooxybutan-2-yl] nitrate is CC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of [(2S)-1-nitrooxybutan-2-yl] nitrate?
The InChIKey is CTISQZXTUUHJNC-BYPYZUCNSA-N. The full InChI is InChI=1S/C4H8N2O6/c1-2-4(12-6(9)10)3-11-5(7)8/h4H,2-3H2,1H3/t4-/m0/s1.
What are the key properties of [(2S)-1-nitrooxybutan-2-yl] nitrate?
[(2S)-1-nitrooxybutan-2-yl] nitrate has a molecular weight of 180.12 g/mol, XLogP of 0.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-nitrooxybutan-2-yl] nitrate is sourced from PubChem (CID 90974046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).