1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C19H20F3NO9 — CID 155657657

IUPAC1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(C)c2c(c1)C=C(C(=O)OC(C)OC(=O)OC[C@H](C)O[N+](=O)[O-])C(C(F)(F)F)O2
InChIInChI=1S/C19H20F3NO9/c1-9-5-10(2)15-13(6-9)7-14(16(31-15)19(20,21)22)17(24)29-12(4)30-18(25)28-8-11(3)32-23(26)27/h5-7,11-12,16H,8H2,1-4H3/t11-,12?,16?/m0/s1
InChIKeyBMPRVWHGOQCUOW-FZWSLVFFSA-N
MW463.36 g/mol
LogP3.65
Rot. Bonds7

About 1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155657657) has the molecular formula C19H20F3NO9 and a molecular weight of 463.36 g/mol. Its IUPAC name is 1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID155657657
Molecular FormulaC19H20F3NO9
Molecular Weight463.36 g/mol
Exact Mass463.11
IUPAC Name1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(C)c2c(c1)C=C(C(=O)OC(C)OC(=O)OC[C@H](C)O[N+](=O)[O-])C(C(F)(F)F)O2
InChIInChI=1S/C19H20F3NO9/c1-9-5-10(2)15-13(6-9)7-14(16(31-15)19(20,21)22)17(24)29-12(4)30-18(25)28-8-11(3)32-23(26)27/h5-7,11-12,16H,8H2,1-4H3/t11-,12?,16?/m0/s1
InChIKeyBMPRVWHGOQCUOW-FZWSLVFFSA-N
XLogP3.65
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.65
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
2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699686
1-[(2S)-1-nitrooxypropan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657655
4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182471
1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182066
1-(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxyethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182058
1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182452
1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657636
1-nitrooxypropan-2-yloxycarbonyloxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182375
1-(4-nitrooxybutan-2-yloxycarbonyloxy)ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182357
1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657652

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155657657) is 1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc(C)c2c(c1)C=C(C(=O)OC(C)OC(=O)OC[C@H](C)O[N+](=O)[O-])C(C(F)(F)F)O2.
What is the InChIKey of 1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is BMPRVWHGOQCUOW-FZWSLVFFSA-N. The full InChI is InChI=1S/C19H20F3NO9/c1-9-5-10(2)15-13(6-9)7-14(16(31-15)19(20,21)22)17(24)29-12(4)30-18(25)28-8-11(3)32-23(26)27/h5-7,11-12,16H,8H2,1-4H3/t11-,12?,16?/m0/s1.
What are the key properties of 1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 463.36 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155657657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).