1,1-dinitrooxypropan-2-yl 6-bromo-5,7-bis(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C16H14BrF3N2O9 — CID 118240379

IUPAC1,1-dinitrooxypropan-2-yl 6-bromo-5,7-bis(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILES[2H]C([2H])([2H])c1cc2c(c(C([2H])([2H])[2H])c1Br)C=C(C(=O)OC(C)C(O[N+](=O)[O-])O[N+](=O)[O-])C(C(F)(F)F)O2
InChIInChI=1S/C16H14BrF3N2O9/c1-6-4-11-9(7(2)12(6)17)5-10(13(29-11)16(18,19)20)14(23)28-8(3)15(30-21(24)25)31-22(26)27/h4-5,8,13,15H,1-3H3/i1D3,2D3
InChIKeyLDDWZQNNOYBMBD-WFGJKAKNSA-N
MW521.23 g/mol
LogP3.45
Rot. Bonds9

About 1,1-dinitrooxypropan-2-yl 6-bromo-5,7-bis(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

1,1-dinitrooxypropan-2-yl 6-bromo-5,7-bis(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118240379) has the molecular formula C16H14BrF3N2O9 and a molecular weight of 521.23 g/mol. Its IUPAC name is 1,1-dinitrooxypropan-2-yl 6-bromo-5,7-bis(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name1,1-dinitrooxypropan-2-yl 6-bromo-5,7-bis(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID118240379
Molecular FormulaC16H14BrF3N2O9
Molecular Weight521.23 g/mol
Exact Mass520.02
IUPAC Name1,1-dinitrooxypropan-2-yl 6-bromo-5,7-bis(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILES[2H]C([2H])([2H])c1cc2c(c(C([2H])([2H])[2H])c1Br)C=C(C(=O)OC(C)C(O[N+](=O)[O-])O[N+](=O)[O-])C(C(F)(F)F)O2
InChIInChI=1S/C16H14BrF3N2O9/c1-6-4-11-9(7(2)12(6)17)5-10(13(29-11)16(18,19)20)14(23)28-8(3)15(30-21(24)25)31-22(26)27/h4-5,8,13,15H,1-3H3/i1D3,2D3
InChIKeyLDDWZQNNOYBMBD-WFGJKAKNSA-N
XLogP3.45
TPSA140.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.23
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

(2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 130211302
1,3-dinitrooxypropan-2-yl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699611
1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182270
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699674
(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699676
2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699720
6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154467529
1,3-dinitrooxypropan-2-yl (2S)-6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889722
aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889764
1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657657
1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate
CID 144889964
2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182424

Frequently Asked Questions

What is the IUPAC name of 1,1-dinitrooxypropan-2-yl 6-bromo-5,7-bis(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 1,1-dinitrooxypropan-2-yl 6-bromo-5,7-bis(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118240379) is 1,1-dinitrooxypropan-2-yl 6-bromo-5,7-bis(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 1,1-dinitrooxypropan-2-yl 6-bromo-5,7-bis(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 1,1-dinitrooxypropan-2-yl 6-bromo-5,7-bis(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is [2H]C([2H])([2H])c1cc2c(c(C([2H])([2H])[2H])c1Br)C=C(C(=O)OC(C)C(O[N+](=O)[O-])O[N+](=O)[O-])C(C(F)(F)F)O2.
What is the InChIKey of 1,1-dinitrooxypropan-2-yl 6-bromo-5,7-bis(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is LDDWZQNNOYBMBD-WFGJKAKNSA-N. The full InChI is InChI=1S/C16H14BrF3N2O9/c1-6-4-11-9(7(2)12(6)17)5-10(13(29-11)16(18,19)20)14(23)28-8(3)15(30-21(24)25)31-22(26)27/h4-5,8,13,15H,1-3H3/i1D3,2D3.
What are the key properties of 1,1-dinitrooxypropan-2-yl 6-bromo-5,7-bis(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
1,1-dinitrooxypropan-2-yl 6-bromo-5,7-bis(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 521.23 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dinitrooxypropan-2-yl 6-bromo-5,7-bis(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118240379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).