[1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl] nitrate

C9H17N3O7 — CID 20740536

IUPAC[1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl] nitrate
SMILESCC1(C)C(CO[N+](=O)[O-])C(O[N+](=O)[O-])C(C)(C)N1O
InChIInChI=1S/C9H17N3O7/c1-8(2)6(5-18-11(14)15)7(19-12(16)17)9(3,4)10(8)13/h6-7,13H,5H2,1-4H3
InChIKeyLWOMETLOFFSGKT-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.65
Rot. Bonds5

About [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl] nitrate

[1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl] nitrate (PubChem CID 20740536) has the molecular formula C9H17N3O7 and a molecular weight of 279.25 g/mol. Its IUPAC name is [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl] nitrate.

Molecular Properties

Compound Name[1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl] nitrate
PubChem CID20740536
Molecular FormulaC9H17N3O7
Molecular Weight279.25 g/mol
Exact Mass279.11
IUPAC Name[1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl] nitrate
SMILESCC1(C)C(CO[N+](=O)[O-])C(O[N+](=O)[O-])C(C)(C)N1O
InChIInChI=1S/C9H17N3O7/c1-8(2)6(5-18-11(14)15)7(19-12(16)17)9(3,4)10(8)13/h6-7,13H,5H2,1-4H3
InChIKeyLWOMETLOFFSGKT-UHFFFAOYSA-N
XLogP0.65
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-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 [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl] nitrate?
The IUPAC name of [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl] nitrate (CID 20740536) is [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl] nitrate.
What is the SMILES notation for [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl] nitrate?
The canonical SMILES for [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl] nitrate is CC1(C)C(CO[N+](=O)[O-])C(O[N+](=O)[O-])C(C)(C)N1O.
What is the InChIKey of [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl] nitrate?
The InChIKey is LWOMETLOFFSGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O7/c1-8(2)6(5-18-11(14)15)7(19-12(16)17)9(3,4)10(8)13/h6-7,13H,5H2,1-4H3.
What are the key properties of [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl] nitrate?
[1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl] nitrate has a molecular weight of 279.25 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl] nitrate is sourced from PubChem (CID 20740536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).