2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C18H18F3NO9 — CID 155182315

IUPAC2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(C)c2c(c1)C=C(C(=O)OCOC(=O)OCC(C)O[N+](=O)[O-])C(C(F)(F)F)O2
InChIInChI=1S/C18H18F3NO9/c1-9-4-10(2)14-12(5-9)6-13(15(30-14)18(19,20)21)16(23)28-8-29-17(24)27-7-11(3)31-22(25)26/h4-6,11,15H,7-8H2,1-3H3
InChIKeyZSFMSOBUYIORNT-UHFFFAOYSA-N
MW449.33 g/mol
LogP3.26
Rot. Bonds7

About 2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182315) has the molecular formula C18H18F3NO9 and a molecular weight of 449.33 g/mol. Its IUPAC name is 2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID155182315
Molecular FormulaC18H18F3NO9
Molecular Weight449.33 g/mol
Exact Mass449.09
IUPAC Name2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(C)c2c(c1)C=C(C(=O)OCOC(=O)OCC(C)O[N+](=O)[O-])C(C(F)(F)F)O2
InChIInChI=1S/C18H18F3NO9/c1-9-4-10(2)14-12(5-9)6-13(15(30-14)18(19,20)21)16(23)28-8-29-17(24)27-7-11(3)31-22(25)26/h4-6,11,15H,7-8H2,1-3H3
InChIKeyZSFMSOBUYIORNT-UHFFFAOYSA-N
XLogP3.26
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 53.26
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 (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248676
2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699686
1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657657
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
1-nitrooxypropan-2-yloxycarbonyloxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182375
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
4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182419
(2-nitrooxyacetyl)oxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699555
(2-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699665

Frequently Asked Questions

What is the IUPAC name of 2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182315) is 2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc(C)c2c(c1)C=C(C(=O)OCOC(=O)OCC(C)O[N+](=O)[O-])C(C(F)(F)F)O2.
What is the InChIKey of 2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is ZSFMSOBUYIORNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO9/c1-9-4-10(2)14-12(5-9)6-13(15(30-14)18(19,20)21)16(23)28-8-29-17(24)27-7-11(3)31-22(25)26/h4-6,11,15H,7-8H2,1-3H3.
What are the key properties of 2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 449.33 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).