[2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium

C15H13BrF3N2O9+ — CID 149377247

IUPAC[2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium
SMILESCc1cc(Br)cc2c1O[C@H](C(F)(F)F)C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)O)=C2
InChIInChI=1S/C15H13BrF3N2O9/c1-7-2-9(16)3-8-4-11(13(15(17,18)19)30-12(7)8)14(22)29-10(5-27-20(23)24)6-28-21(25)26/h2-4,10,13H,5-6H2,1H3,(H,23,24)/q+1/t10?,13-/m0/s1
InChIKeyYKYVXSQSGYCDHK-HQVZTVAUSA-N
MW502.17 g/mol
LogP2.68
Rot. Bonds8

About [2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium

[2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium (PubChem CID 149377247) has the molecular formula C15H13BrF3N2O9+ and a molecular weight of 502.17 g/mol. Its IUPAC name is [2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium.

Molecular Properties

Compound Name[2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium
PubChem CID149377247
Molecular FormulaC15H13BrF3N2O9+
Molecular Weight502.17 g/mol
Exact Mass500.98
IUPAC Name[2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium
SMILESCc1cc(Br)cc2c1O[C@H](C(F)(F)F)C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)O)=C2
InChIInChI=1S/C15H13BrF3N2O9/c1-7-2-9(16)3-8-4-11(13(15(17,18)19)30-12(7)8)14(22)29-10(5-27-20(23)24)6-28-21(25)26/h2-4,10,13H,5-6H2,1H3,(H,23,24)/q+1/t10?,13-/m0/s1
InChIKeyYKYVXSQSGYCDHK-HQVZTVAUSA-N
XLogP2.68
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.17
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699845
hydroxy-[3-[hydroxy(oxo)azaniumyl]oxy-2-[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxypropoxy]-oxoazanium
CID 118248665
1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699728
1,3-dinitrooxypropan-2-yl (2S)-6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889722
1,3-dinitrooxypropan-2-yloxycarbonyloxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182119
2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699686
1,3-dinitrooxypropan-2-yl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699611
6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934890
1-[(2S)-1-nitrooxypropan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657655
1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699603
1-nitrooxypropan-2-yloxycarbonyloxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182375
1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182066

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium?
The IUPAC name of [2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium (CID 149377247) is [2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium.
What is the SMILES notation for [2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium?
The canonical SMILES for [2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium is Cc1cc(Br)cc2c1O[C@H](C(F)(F)F)C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)O)=C2.
What is the InChIKey of [2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium?
The InChIKey is YKYVXSQSGYCDHK-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H13BrF3N2O9/c1-7-2-9(16)3-8-4-11(13(15(17,18)19)30-12(7)8)14(22)29-10(5-27-20(23)24)6-28-21(25)26/h2-4,10,13H,5-6H2,1H3,(H,23,24)/q+1/t10?,13-/m0/s1.
What are the key properties of [2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium?
[2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium has a molecular weight of 502.17 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium is sourced from PubChem (CID 149377247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).