(Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene

C5H5Br2FN2O5 — CID 119097105

IUPAC(Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene
SMILESO=[N+]([O-])C(F)(COC/C(Br)=C/Br)[N+](=O)[O-]
InChIInChI=1S/C5H5Br2FN2O5/c6-1-4(7)2-15-3-5(8,9(11)12)10(13)14/h1H,2-3H2/b4-1-
InChIKeyJBTMVTDVZHPWLJ-RJRFIUFISA-N
MW351.91 g/mol
LogP1.81
Rot. Bonds6

About (Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene

(Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene (PubChem CID 119097105) has the molecular formula C5H5Br2FN2O5 and a molecular weight of 351.91 g/mol. Its IUPAC name is (Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene.

Molecular Properties

Compound Name(Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene
PubChem CID119097105
Molecular FormulaC5H5Br2FN2O5
Molecular Weight351.91 g/mol
Exact Mass349.85
IUPAC Name(Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene
SMILESO=[N+]([O-])C(F)(COC/C(Br)=C/Br)[N+](=O)[O-]
InChIInChI=1S/C5H5Br2FN2O5/c6-1-4(7)2-15-3-5(8,9(11)12)10(13)14/h1H,2-3H2/b4-1-
InChIKeyJBTMVTDVZHPWLJ-RJRFIUFISA-N
XLogP1.81
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.91
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2-fluoro-2,2-dinitroethoxy)propan-2-one
CID 119096859
1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane
CID 119097098
2-(chloromethoxy)-1-fluoro-1,1-dinitroethane
CID 12507561
2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane
CID 14047294
[3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate
CID 154245654
(2-fluoro-2,2-dinitroethoxy)-methoxymethanethione
CID 15148562
2-fluoro-2,2-dinitroethane-1,1-diol
CID 57267178
difluoro-(4-fluoro-4,4-dinitrobutyl)silane
CID 173445428
(2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate
CID 139201473
2-fluoro-2-nitropropane-1,3-diol
CID 12683274
2-fluoro-1,2,2-trinitroethanol
CID 87384308
(2,2-difluoro-2-nitroethyl) acetate
CID 87849810

Frequently Asked Questions

What is the IUPAC name of (Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene?
The IUPAC name of (Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene (CID 119097105) is (Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene.
What is the SMILES notation for (Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene?
The canonical SMILES for (Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene is O=[N+]([O-])C(F)(COC/C(Br)=C/Br)[N+](=O)[O-].
What is the InChIKey of (Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene?
The InChIKey is JBTMVTDVZHPWLJ-RJRFIUFISA-N. The full InChI is InChI=1S/C5H5Br2FN2O5/c6-1-4(7)2-15-3-5(8,9(11)12)10(13)14/h1H,2-3H2/b4-1-.
What are the key properties of (Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene?
(Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene has a molecular weight of 351.91 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene is sourced from PubChem (CID 119097105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).