2-fluoro-2,2-dinitroethane-1,1-diol

C2H3FN2O6 — CID 57267178

IUPAC2-fluoro-2,2-dinitroethane-1,1-diol
SMILESO=[N+]([O-])C(F)(C(O)O)[N+](=O)[O-]
InChIInChI=1S/C2H3FN2O6/c3-2(1(6)7,4(8)9)5(10)11/h1,6-7H
InChIKeyBUYZTCTWPZNPFT-UHFFFAOYSA-N
MW170.05 g/mol
LogP-1.53
Rot. Bonds3

About 2-fluoro-2,2-dinitroethane-1,1-diol

2-fluoro-2,2-dinitroethane-1,1-diol (PubChem CID 57267178) has the molecular formula C2H3FN2O6 and a molecular weight of 170.05 g/mol. Its IUPAC name is 2-fluoro-2,2-dinitroethane-1,1-diol.

Molecular Properties

Compound Name2-fluoro-2,2-dinitroethane-1,1-diol
PubChem CID57267178
Molecular FormulaC2H3FN2O6
Molecular Weight170.05 g/mol
Exact Mass170.00
IUPAC Name2-fluoro-2,2-dinitroethane-1,1-diol
SMILESO=[N+]([O-])C(F)(C(O)O)[N+](=O)[O-]
InChIInChI=1S/C2H3FN2O6/c3-2(1(6)7,4(8)9)5(10)11/h1,6-7H
InChIKeyBUYZTCTWPZNPFT-UHFFFAOYSA-N
XLogP-1.53
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.05
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 2-fluoro-2,2-dinitroethane-1,1-diol?
The IUPAC name of 2-fluoro-2,2-dinitroethane-1,1-diol (CID 57267178) is 2-fluoro-2,2-dinitroethane-1,1-diol.
What is the SMILES notation for 2-fluoro-2,2-dinitroethane-1,1-diol?
The canonical SMILES for 2-fluoro-2,2-dinitroethane-1,1-diol is O=[N+]([O-])C(F)(C(O)O)[N+](=O)[O-].
What is the InChIKey of 2-fluoro-2,2-dinitroethane-1,1-diol?
The InChIKey is BUYZTCTWPZNPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3FN2O6/c3-2(1(6)7,4(8)9)5(10)11/h1,6-7H.
What are the key properties of 2-fluoro-2,2-dinitroethane-1,1-diol?
2-fluoro-2,2-dinitroethane-1,1-diol has a molecular weight of 170.05 g/mol, XLogP of -1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2,2-dinitroethane-1,1-diol is sourced from PubChem (CID 57267178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).