2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C17H15BrF3NO9 — CID 122699686

IUPAC2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(Br)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCOC(=O)OCC(C)O[N+](=O)[O-])=C2
InChIInChI=1S/C17H15BrF3NO9/c1-8-3-11(18)4-10-5-12(14(17(19,20)21)30-13(8)10)15(23)28-7-29-16(24)27-6-9(2)31-22(25)26/h3-5,9,14H,6-7H2,1-2H3/t9?,14-/m0/s1
InChIKeyZIFLPZCOLPHEAT-RJSPSEDBSA-N
MW514.20 g/mol
LogP3.71
Rot. Bonds7

About 2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 122699686) has the molecular formula C17H15BrF3NO9 and a molecular weight of 514.20 g/mol. Its IUPAC name is 2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID122699686
Molecular FormulaC17H15BrF3NO9
Molecular Weight514.20 g/mol
Exact Mass512.99
IUPAC Name2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(Br)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCOC(=O)OCC(C)O[N+](=O)[O-])=C2
InChIInChI=1S/C17H15BrF3NO9/c1-8-3-11(18)4-10-5-12(14(17(19,20)21)30-13(8)10)15(23)28-7-29-16(24)27-6-9(2)31-22(25)26/h3-5,9,14H,6-7H2,1-2H3/t9?,14-/m0/s1
InChIKeyZIFLPZCOLPHEAT-RJSPSEDBSA-N
XLogP3.71
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.20
LogP ≤ 53.71
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

2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182315
2-nitrooxypropoxycarbonyloxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248676
1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657657
(1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699845
1-nitrooxypropan-2-yloxycarbonyloxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182375
4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182471
(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182293
[2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium
CID 149377247
2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182445
1,3-dinitrooxypropan-2-yloxycarbonyloxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182119
[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182358
(2-nitrooxyacetyl)oxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699555

Frequently Asked Questions

What is the IUPAC name of 2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 122699686) is 2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc(Br)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCOC(=O)OCC(C)O[N+](=O)[O-])=C2.
What is the InChIKey of 2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is ZIFLPZCOLPHEAT-RJSPSEDBSA-N. The full InChI is InChI=1S/C17H15BrF3NO9/c1-8-3-11(18)4-10-5-12(14(17(19,20)21)30-13(8)10)15(23)28-7-29-16(24)27-6-9(2)31-22(25)26/h3-5,9,14H,6-7H2,1-2H3/t9?,14-/m0/s1.
What are the key properties of 2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 514.20 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 122699686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).