2-fluoro-2-nitropropane-1,3-diol

C3H6FNO4 — CID 12683274

IUPAC2-fluoro-2-nitropropane-1,3-diol
SMILESO=[N+]([O-])C(F)(CO)CO
InChIInChI=1S/C3H6FNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2
InChIKeyNXQDQZXGEJSMRQ-UHFFFAOYSA-N
MW139.08 g/mol
LogP-1.09
Rot. Bonds3

About 2-fluoro-2-nitropropane-1,3-diol

2-fluoro-2-nitropropane-1,3-diol (PubChem CID 12683274) has the molecular formula C3H6FNO4 and a molecular weight of 139.08 g/mol. Its IUPAC name is 2-fluoro-2-nitropropane-1,3-diol.

Molecular Properties

Compound Name2-fluoro-2-nitropropane-1,3-diol
PubChem CID12683274
Molecular FormulaC3H6FNO4
Molecular Weight139.08 g/mol
Exact Mass139.03
IUPAC Name2-fluoro-2-nitropropane-1,3-diol
SMILESO=[N+]([O-])C(F)(CO)CO
InChIInChI=1S/C3H6FNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2
InChIKeyNXQDQZXGEJSMRQ-UHFFFAOYSA-N
XLogP-1.09
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.08
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol
CID 14071414
CID 174619786
CID 174619786
2,2,5,5-tetranitrohexane-1,6-diol
CID 4197212
2-fluoro-1,2,2-trinitroethanol
CID 87384308
2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid)
CID 86663656
5-fluoro-2,2,5,5-tetranitropentane-1,4-diol
CID 57256619
1-fluoro-1-nitroethanol
CID 19069852
2-fluoro-2,2-dinitroethane-1,1-diol
CID 57267178
ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol
CID 174743250
(2-hydroxy-1,1-dinitrooxyethyl) nitrate
CID 14949879
1,2-dinitropropane-1,2,3-triol
CID 22563653
2-nitro-2-prop-1-en-2-ylpropane-1,3-diol
CID 102249478

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-nitropropane-1,3-diol?
The IUPAC name of 2-fluoro-2-nitropropane-1,3-diol (CID 12683274) is 2-fluoro-2-nitropropane-1,3-diol.
What is the SMILES notation for 2-fluoro-2-nitropropane-1,3-diol?
The canonical SMILES for 2-fluoro-2-nitropropane-1,3-diol is O=[N+]([O-])C(F)(CO)CO.
What is the InChIKey of 2-fluoro-2-nitropropane-1,3-diol?
The InChIKey is NXQDQZXGEJSMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6FNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2.
What are the key properties of 2-fluoro-2-nitropropane-1,3-diol?
2-fluoro-2-nitropropane-1,3-diol has a molecular weight of 139.08 g/mol, XLogP of -1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-nitropropane-1,3-diol is sourced from PubChem (CID 12683274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).