2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C17H13F6NO10 — CID 155182445

IUPAC2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCOC(=O)OCCO[N+](=O)[O-])=C2
InChIInChI=1S/C17H13F6NO10/c1-8-4-10(34-17(21,22)23)5-9-6-11(13(16(18,19)20)33-12(8)9)14(25)30-7-31-15(26)29-2-3-32-24(27)28/h4-6,13H,2-3,7H2,1H3
InChIKeyBGIUZPBHXMSUDU-UHFFFAOYSA-N
MW505.28 g/mol
LogP3.46
Rot. Bonds8

About 2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182445) has the molecular formula C17H13F6NO10 and a molecular weight of 505.28 g/mol. Its IUPAC name is 2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID155182445
Molecular FormulaC17H13F6NO10
Molecular Weight505.28 g/mol
Exact Mass505.04
IUPAC Name2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCOC(=O)OCCO[N+](=O)[O-])=C2
InChIInChI=1S/C17H13F6NO10/c1-8-4-10(34-17(21,22)23)5-9-6-11(13(16(18,19)20)33-12(8)9)14(25)30-7-31-15(26)29-2-3-32-24(27)28/h4-6,13H,2-3,7H2,1H3
InChIKeyBGIUZPBHXMSUDU-UHFFFAOYSA-N
XLogP3.46
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248615
3-nitrooxypropanoyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182466
3-nitrooxypropanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182469
4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182249
[(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
3-nitrooxypropanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248637
1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182066
ethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 138563884
(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182293
4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182471
2-(4-nitrooxybutanoyloxy)ethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182149

Frequently Asked Questions

What is the IUPAC name of 2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182445) is 2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCOC(=O)OCCO[N+](=O)[O-])=C2.
What is the InChIKey of 2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is BGIUZPBHXMSUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NO10/c1-8-4-10(34-17(21,22)23)5-9-6-11(13(16(18,19)20)33-12(8)9)14(25)30-7-31-15(26)29-2-3-32-24(27)28/h4-6,13H,2-3,7H2,1H3.
What are the key properties of 2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 505.28 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).