5-fluoro-2,2,5,5-tetranitropentane-1,4-diol

C5H7FN4O10 — CID 57256619

IUPAC5-fluoro-2,2,5,5-tetranitropentane-1,4-diol
SMILESO=[N+]([O-])C(CO)(CC(O)C(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H7FN4O10/c6-5(9(17)18,10(19)20)3(12)1-4(2-11,7(13)14)8(15)16/h3,11-12H,1-2H2
InChIKeyIPQWGOWPEKKDPQ-UHFFFAOYSA-N
MW302.13 g/mol
LogP-1.84
Rot. Bonds8

About 5-fluoro-2,2,5,5-tetranitropentane-1,4-diol

5-fluoro-2,2,5,5-tetranitropentane-1,4-diol (PubChem CID 57256619) has the molecular formula C5H7FN4O10 and a molecular weight of 302.13 g/mol. Its IUPAC name is 5-fluoro-2,2,5,5-tetranitropentane-1,4-diol.

Molecular Properties

Compound Name5-fluoro-2,2,5,5-tetranitropentane-1,4-diol
PubChem CID57256619
Molecular FormulaC5H7FN4O10
Molecular Weight302.13 g/mol
Exact Mass302.01
IUPAC Name5-fluoro-2,2,5,5-tetranitropentane-1,4-diol
SMILESO=[N+]([O-])C(CO)(CC(O)C(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H7FN4O10/c6-5(9(17)18,10(19)20)3(12)1-4(2-11,7(13)14)8(15)16/h3,11-12H,1-2H2
InChIKeyIPQWGOWPEKKDPQ-UHFFFAOYSA-N
XLogP-1.84
TPSA213.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

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2-fluoro-2-nitropropane-1,3-diol
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2,2-dinitrohexane-1,6-diol;bis(nitric acid)
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1,2-dinitropropane-1,2,3-triol
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2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol
CID 14071414
2-bromo-2-nitropropane-1,1,3-triol
CID 54444419
(2S,3S)-2-methyl-2-nitrobutane-1,3-diol
CID 88645291
2-(2-methylpropyl)-2-nitropropane-1,3-diol
CID 2783847
1,2-dichloro-1,1,2-trifluoro-2-nitroethane
CID 23278501
2-fluoro-3-hydroxy-2-nitrobutanamide
CID 141076590

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,2,5,5-tetranitropentane-1,4-diol?
The IUPAC name of 5-fluoro-2,2,5,5-tetranitropentane-1,4-diol (CID 57256619) is 5-fluoro-2,2,5,5-tetranitropentane-1,4-diol.
What is the SMILES notation for 5-fluoro-2,2,5,5-tetranitropentane-1,4-diol?
The canonical SMILES for 5-fluoro-2,2,5,5-tetranitropentane-1,4-diol is O=[N+]([O-])C(CO)(CC(O)C(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 5-fluoro-2,2,5,5-tetranitropentane-1,4-diol?
The InChIKey is IPQWGOWPEKKDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FN4O10/c6-5(9(17)18,10(19)20)3(12)1-4(2-11,7(13)14)8(15)16/h3,11-12H,1-2H2.
What are the key properties of 5-fluoro-2,2,5,5-tetranitropentane-1,4-diol?
5-fluoro-2,2,5,5-tetranitropentane-1,4-diol has a molecular weight of 302.13 g/mol, XLogP of -1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,2,5,5-tetranitropentane-1,4-diol is sourced from PubChem (CID 57256619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).