(1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C16H13BrF3NO8 — CID 122699845

IUPAC(1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(=O)OC(CO[N+](=O)[O-])OC(=O)C1=Cc2cc(Br)cc(C)c2OC1C(F)(F)F
InChIInChI=1S/C16H13BrF3NO8/c1-7-3-10(17)4-9-5-11(14(16(18,19)20)29-13(7)9)15(23)28-12(27-8(2)22)6-26-21(24)25/h3-5,12,14H,6H2,1-2H3
InChIKeyLFRKRQMZJCPKPZ-UHFFFAOYSA-N
MW484.18 g/mol
LogP3.10
Rot. Bonds6

About (1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

(1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 122699845) has the molecular formula C16H13BrF3NO8 and a molecular weight of 484.18 g/mol. Its IUPAC name is (1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID122699845
Molecular FormulaC16H13BrF3NO8
Molecular Weight484.18 g/mol
Exact Mass482.98
IUPAC Name(1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(=O)OC(CO[N+](=O)[O-])OC(=O)C1=Cc2cc(Br)cc(C)c2OC1C(F)(F)F
InChIInChI=1S/C16H13BrF3NO8/c1-7-3-10(17)4-9-5-11(14(16(18,19)20)29-13(7)9)15(23)28-12(27-8(2)22)6-26-21(24)25/h3-5,12,14H,6H2,1-2H3
InChIKeyLFRKRQMZJCPKPZ-UHFFFAOYSA-N
XLogP3.10
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.18
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium
CID 149377247
1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699728
2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699686
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 (2S)-6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889722
1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657657
1,3-dinitrooxypropan-2-yloxycarbonyloxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182119
1-nitrooxypropan-2-yloxycarbonyloxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182375
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-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657636
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 (1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of (1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 122699845) is (1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for (1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for (1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC(=O)OC(CO[N+](=O)[O-])OC(=O)C1=Cc2cc(Br)cc(C)c2OC1C(F)(F)F.
What is the InChIKey of (1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is LFRKRQMZJCPKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3NO8/c1-7-3-10(17)4-9-5-11(14(16(18,19)20)29-13(7)9)15(23)28-12(27-8(2)22)6-26-21(24)25/h3-5,12,14H,6H2,1-2H3.
What are the key properties of (1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
(1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 484.18 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 122699845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).