2,2,3-trinitropropane-1,1,1-triol

C3H5N3O9 — CID 141229840

IUPAC2,2,3-trinitropropane-1,1,1-triol
SMILESO=[N+]([O-])CC([N+](=O)[O-])([N+](=O)[O-])C(O)(O)O
InChIInChI=1S/C3H5N3O9/c7-3(8,9)2(5(12)13,6(14)15)1-4(10)11/h7-9H,1H2
InChIKeyCKYOJHYPOUNDJJ-UHFFFAOYSA-N
MW227.08 g/mol
LogP-2.86
Rot. Bonds5

About 2,2,3-trinitropropane-1,1,1-triol

2,2,3-trinitropropane-1,1,1-triol (PubChem CID 141229840) has the molecular formula C3H5N3O9 and a molecular weight of 227.08 g/mol. Its IUPAC name is 2,2,3-trinitropropane-1,1,1-triol.

Molecular Properties

Compound Name2,2,3-trinitropropane-1,1,1-triol
PubChem CID141229840
Molecular FormulaC3H5N3O9
Molecular Weight227.08 g/mol
Exact Mass227.00
IUPAC Name2,2,3-trinitropropane-1,1,1-triol
SMILESO=[N+]([O-])CC([N+](=O)[O-])([N+](=O)[O-])C(O)(O)O
InChIInChI=1S/C3H5N3O9/c7-3(8,9)2(5(12)13,6(14)15)1-4(10)11/h7-9H,1H2
InChIKeyCKYOJHYPOUNDJJ-UHFFFAOYSA-N
XLogP-2.86
TPSA190.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.08
LogP ≤ 5-2.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,2,3-trinitropropane-1,1,1-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol
CID 22000470
CID 88765184
CID 88765184
1,1-dicyclopropyl-2-nitroethanol
CID 135040023
2-methylpropanoic acid;2-nitroethane-1,1,1-triol
CID 174862802
2-cyclopropyl-2-hydroxy-3-nitropropanamide
CID 90460722
2,2-difluoro-3-nitropropanoic acid
CID 87346601
1-chloro-1,1-difluoro-2-nitroethane
CID 13345479
1,1-dibromo-1-fluoro-2-nitroethane
CID 18956719
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
(2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol
CID 134944064
2-hydroxy-2-nitropropanoic acid
CID 90460213
2-nitrobutan-2-ol
CID 87824287

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trinitropropane-1,1,1-triol?
The IUPAC name of 2,2,3-trinitropropane-1,1,1-triol (CID 141229840) is 2,2,3-trinitropropane-1,1,1-triol.
What is the SMILES notation for 2,2,3-trinitropropane-1,1,1-triol?
The canonical SMILES for 2,2,3-trinitropropane-1,1,1-triol is O=[N+]([O-])CC([N+](=O)[O-])([N+](=O)[O-])C(O)(O)O.
What is the InChIKey of 2,2,3-trinitropropane-1,1,1-triol?
The InChIKey is CKYOJHYPOUNDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O9/c7-3(8,9)2(5(12)13,6(14)15)1-4(10)11/h7-9H,1H2.
What are the key properties of 2,2,3-trinitropropane-1,1,1-triol?
2,2,3-trinitropropane-1,1,1-triol has a molecular weight of 227.08 g/mol, XLogP of -2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trinitropropane-1,1,1-triol is sourced from PubChem (CID 141229840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).