[7-tert-butyl-6-chloro-2-(trifluoromethyl)chromen-2-yl]methyl 1,3-dinitrooxypropan-2-yl carbonate

C19H20ClF3N2O10 — CID 122700203

IUPAC[7-tert-butyl-6-chloro-2-(trifluoromethyl)chromen-2-yl]methyl 1,3-dinitrooxypropan-2-yl carbonate
SMILESCC(C)(C)c1cc2c(cc1Cl)C=CC(COC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])(C(F)(F)F)O2
InChIInChI=1S/C19H20ClF3N2O10/c1-17(2,3)13-7-15-11(6-14(13)20)4-5-18(35-15,19(21,22)23)10-31-16(26)34-12(8-32-24(27)28)9-33-25(29)30/h4-7,12H,8-10H2,1-3H3
InChIKeyMVMNYBHYSNEBDH-UHFFFAOYSA-N
MW528.82 g/mol
LogP4.28
Rot. Bonds9

About [7-tert-butyl-6-chloro-2-(trifluoromethyl)chromen-2-yl]methyl 1,3-dinitrooxypropan-2-yl carbonate

[7-tert-butyl-6-chloro-2-(trifluoromethyl)chromen-2-yl]methyl 1,3-dinitrooxypropan-2-yl carbonate (PubChem CID 122700203) has the molecular formula C19H20ClF3N2O10 and a molecular weight of 528.82 g/mol. Its IUPAC name is [7-tert-butyl-6-chloro-2-(trifluoromethyl)chromen-2-yl]methyl 1,3-dinitrooxypropan-2-yl carbonate.

Molecular Properties

Compound Name[7-tert-butyl-6-chloro-2-(trifluoromethyl)chromen-2-yl]methyl 1,3-dinitrooxypropan-2-yl carbonate
PubChem CID122700203
Molecular FormulaC19H20ClF3N2O10
Molecular Weight528.82 g/mol
Exact Mass528.08
IUPAC Name[7-tert-butyl-6-chloro-2-(trifluoromethyl)chromen-2-yl]methyl 1,3-dinitrooxypropan-2-yl carbonate
SMILESCC(C)(C)c1cc2c(cc1Cl)C=CC(COC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])(C(F)(F)F)O2
InChIInChI=1S/C19H20ClF3N2O10/c1-17(2,3)13-7-15-11(6-14(13)20)4-5-18(35-15,19(21,22)23)10-31-16(26)34-12(8-32-24(27)28)9-33-25(29)30/h4-7,12H,8-10H2,1-3H3
InChIKeyMVMNYBHYSNEBDH-UHFFFAOYSA-N
XLogP4.28
TPSA149.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.82
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699603
[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate
CID 122700002
[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-2-yl]methyl 3-nitrooxypropanoate
CID 122699825
[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium
CID 123924532
1-[(2S)-6,8-dichloro-2-(trifluoromethyl)chromen-2-yl]ethyl 2-(2-nitrooxyethoxy)ethyl carbonate
CID 122700425
2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182135
(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699628
1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182140
[2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699895
1,3-dinitrooxypropan-2-yl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699611
1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 25133756
1,3-dinitrooxypropan-2-yloxycarbonyloxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182119

Frequently Asked Questions

What is the IUPAC name of [7-tert-butyl-6-chloro-2-(trifluoromethyl)chromen-2-yl]methyl 1,3-dinitrooxypropan-2-yl carbonate?
The IUPAC name of [7-tert-butyl-6-chloro-2-(trifluoromethyl)chromen-2-yl]methyl 1,3-dinitrooxypropan-2-yl carbonate (CID 122700203) is [7-tert-butyl-6-chloro-2-(trifluoromethyl)chromen-2-yl]methyl 1,3-dinitrooxypropan-2-yl carbonate.
What is the SMILES notation for [7-tert-butyl-6-chloro-2-(trifluoromethyl)chromen-2-yl]methyl 1,3-dinitrooxypropan-2-yl carbonate?
The canonical SMILES for [7-tert-butyl-6-chloro-2-(trifluoromethyl)chromen-2-yl]methyl 1,3-dinitrooxypropan-2-yl carbonate is CC(C)(C)c1cc2c(cc1Cl)C=CC(COC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])(C(F)(F)F)O2.
What is the InChIKey of [7-tert-butyl-6-chloro-2-(trifluoromethyl)chromen-2-yl]methyl 1,3-dinitrooxypropan-2-yl carbonate?
The InChIKey is MVMNYBHYSNEBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2O10/c1-17(2,3)13-7-15-11(6-14(13)20)4-5-18(35-15,19(21,22)23)10-31-16(26)34-12(8-32-24(27)28)9-33-25(29)30/h4-7,12H,8-10H2,1-3H3.
What are the key properties of [7-tert-butyl-6-chloro-2-(trifluoromethyl)chromen-2-yl]methyl 1,3-dinitrooxypropan-2-yl carbonate?
[7-tert-butyl-6-chloro-2-(trifluoromethyl)chromen-2-yl]methyl 1,3-dinitrooxypropan-2-yl carbonate has a molecular weight of 528.82 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-tert-butyl-6-chloro-2-(trifluoromethyl)chromen-2-yl]methyl 1,3-dinitrooxypropan-2-yl carbonate is sourced from PubChem (CID 122700203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).