1,1-dinitropropane-1,2,3-triol

C3H6N2O7 — CID 54558064

IUPAC1,1-dinitropropane-1,2,3-triol
SMILESO=[N+]([O-])C(O)(C(O)CO)[N+](=O)[O-]
InChIInChI=1S/C3H6N2O7/c6-1-2(7)3(8,4(9)10)5(11)12/h2,6-8H,1H2
InChIKeyZOOHCSJRXIBMFX-UHFFFAOYSA-N
MW182.09 g/mol
LogP-2.46
Rot. Bonds4

About 1,1-dinitropropane-1,2,3-triol

1,1-dinitropropane-1,2,3-triol (PubChem CID 54558064) has the molecular formula C3H6N2O7 and a molecular weight of 182.09 g/mol. Its IUPAC name is 1,1-dinitropropane-1,2,3-triol.

Molecular Properties

Compound Name1,1-dinitropropane-1,2,3-triol
PubChem CID54558064
Molecular FormulaC3H6N2O7
Molecular Weight182.09 g/mol
Exact Mass182.02
IUPAC Name1,1-dinitropropane-1,2,3-triol
SMILESO=[N+]([O-])C(O)(C(O)CO)[N+](=O)[O-]
InChIInChI=1S/C3H6N2O7/c6-1-2(7)3(8,4(9)10)5(11)12/h2,6-8H,1H2
InChIKeyZOOHCSJRXIBMFX-UHFFFAOYSA-N
XLogP-2.46
TPSA146.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.09
LogP ≤ 5-2.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dinitropropane-1,2,3-triol?
The IUPAC name of 1,1-dinitropropane-1,2,3-triol (CID 54558064) is 1,1-dinitropropane-1,2,3-triol.
What is the SMILES notation for 1,1-dinitropropane-1,2,3-triol?
The canonical SMILES for 1,1-dinitropropane-1,2,3-triol is O=[N+]([O-])C(O)(C(O)CO)[N+](=O)[O-].
What is the InChIKey of 1,1-dinitropropane-1,2,3-triol?
The InChIKey is ZOOHCSJRXIBMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O7/c6-1-2(7)3(8,4(9)10)5(11)12/h2,6-8H,1H2.
What are the key properties of 1,1-dinitropropane-1,2,3-triol?
1,1-dinitropropane-1,2,3-triol has a molecular weight of 182.09 g/mol, XLogP of -2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dinitropropane-1,2,3-triol is sourced from PubChem (CID 54558064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).