1-(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxyethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C21H21F6NO10 — CID 155182058

IUPAC1-(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxyethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OC(C)OC(=O)OCC(C)(C)CO[N+](=O)[O-])=C2
InChIInChI=1S/C21H21F6NO10/c1-10-5-13(38-21(25,26)27)6-12-7-14(16(20(22,23)24)37-15(10)12)17(29)35-11(2)36-18(30)33-8-19(3,4)9-34-28(31)32/h5-7,11,16H,8-9H2,1-4H3
InChIKeyPVLFHTDTIQMQRF-UHFFFAOYSA-N
MW561.38 g/mol
LogP4.88
Rot. Bonds9

About 1-(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxyethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

1-(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxyethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182058) has the molecular formula C21H21F6NO10 and a molecular weight of 561.38 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxyethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name1-(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxyethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID155182058
Molecular FormulaC21H21F6NO10
Molecular Weight561.38 g/mol
Exact Mass561.11
IUPAC Name1-(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxyethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OC(C)OC(=O)OCC(C)(C)CO[N+](=O)[O-])=C2
InChIInChI=1S/C21H21F6NO10/c1-10-5-13(38-21(25,26)27)6-12-7-14(16(20(22,23)24)37-15(10)12)17(29)35-11(2)36-18(30)33-8-19(3,4)9-34-28(31)32/h5-7,11,16H,8-9H2,1-4H3
InChIKeyPVLFHTDTIQMQRF-UHFFFAOYSA-N
XLogP4.88
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.38
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182066
[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182358
(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182293
(2-nitrooxyacetyl)oxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699555
1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657657
2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182445
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
1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182452
ethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 138563884
1-[(2S)-1-nitrooxypropan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657655

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxyethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 1-(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxyethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182058) is 1-(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxyethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 1-(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxyethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 1-(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxyethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OC(C)OC(=O)OCC(C)(C)CO[N+](=O)[O-])=C2.
What is the InChIKey of 1-(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxyethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is PVLFHTDTIQMQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6NO10/c1-10-5-13(38-21(25,26)27)6-12-7-14(16(20(22,23)24)37-15(10)12)17(29)35-11(2)36-18(30)33-8-19(3,4)9-34-28(31)32/h5-7,11,16H,8-9H2,1-4H3.
What are the key properties of 1-(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxyethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
1-(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxyethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 561.38 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxyethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).