[1,2,2-tris(nitrooxymethyl)-3-oxocyclopentyl]methyl nitrate

C9H12N4O13 — CID 138677621

IUPAC[1,2,2-tris(nitrooxymethyl)-3-oxocyclopentyl]methyl nitrate
SMILESO=C1CCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])C1(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C9H12N4O13/c14-7-1-2-8(3-23-10(15)16,4-24-11(17)18)9(7,5-25-12(19)20)6-26-13(21)22/h1-6H2
InChIKeyVHRZZYQVQPLGJQ-UHFFFAOYSA-N
MW384.21 g/mol
LogP-0.84
Rot. Bonds12

About [1,2,2-tris(nitrooxymethyl)-3-oxocyclopentyl]methyl nitrate

[1,2,2-tris(nitrooxymethyl)-3-oxocyclopentyl]methyl nitrate (PubChem CID 138677621) has the molecular formula C9H12N4O13 and a molecular weight of 384.21 g/mol. Its IUPAC name is [1,2,2-tris(nitrooxymethyl)-3-oxocyclopentyl]methyl nitrate.

Molecular Properties

Compound Name[1,2,2-tris(nitrooxymethyl)-3-oxocyclopentyl]methyl nitrate
PubChem CID138677621
Molecular FormulaC9H12N4O13
Molecular Weight384.21 g/mol
Exact Mass384.04
IUPAC Name[1,2,2-tris(nitrooxymethyl)-3-oxocyclopentyl]methyl nitrate
SMILESO=C1CCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])C1(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C9H12N4O13/c14-7-1-2-8(3-23-10(15)16,4-24-11(17)18)9(7,5-25-12(19)20)6-26-13(21)22/h1-6H2
InChIKeyVHRZZYQVQPLGJQ-UHFFFAOYSA-N
XLogP-0.84
TPSA226.55 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.21
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [1,2,2-tris(nitrooxymethyl)-3-oxocyclopentyl]methyl 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 [1,2,2-tris(nitrooxymethyl)-3-oxocyclopentyl]methyl nitrate?
The IUPAC name of [1,2,2-tris(nitrooxymethyl)-3-oxocyclopentyl]methyl nitrate (CID 138677621) is [1,2,2-tris(nitrooxymethyl)-3-oxocyclopentyl]methyl nitrate.
What is the SMILES notation for [1,2,2-tris(nitrooxymethyl)-3-oxocyclopentyl]methyl nitrate?
The canonical SMILES for [1,2,2-tris(nitrooxymethyl)-3-oxocyclopentyl]methyl nitrate is O=C1CCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])C1(CO[N+](=O)[O-])CO[N+](=O)[O-].
What is the InChIKey of [1,2,2-tris(nitrooxymethyl)-3-oxocyclopentyl]methyl nitrate?
The InChIKey is VHRZZYQVQPLGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O13/c14-7-1-2-8(3-23-10(15)16,4-24-11(17)18)9(7,5-25-12(19)20)6-26-13(21)22/h1-6H2.
What are the key properties of [1,2,2-tris(nitrooxymethyl)-3-oxocyclopentyl]methyl nitrate?
[1,2,2-tris(nitrooxymethyl)-3-oxocyclopentyl]methyl nitrate has a molecular weight of 384.21 g/mol, XLogP of -0.84, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2,2-tris(nitrooxymethyl)-3-oxocyclopentyl]methyl nitrate is sourced from PubChem (CID 138677621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).