4-nitrooxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C15H12Cl2F3NO6 — CID 11718929

IUPAC4-nitrooxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCCCCO[N+](=O)[O-])C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C15H12Cl2F3NO6/c16-9-5-8-6-10(14(22)25-3-1-2-4-26-21(23)24)13(15(18,19)20)27-12(8)11(17)7-9/h5-7,13H,1-4H2/t13-/m0/s1
InChIKeyXJDLIQQLDYACCH-ZDUSSCGKSA-N
MW430.16 g/mol
LogP4.23
Rot. Bonds7

About 4-nitrooxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

4-nitrooxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 11718929) has the molecular formula C15H12Cl2F3NO6 and a molecular weight of 430.16 g/mol. Its IUPAC name is 4-nitrooxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name4-nitrooxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID11718929
Molecular FormulaC15H12Cl2F3NO6
Molecular Weight430.16 g/mol
Exact Mass429.00
IUPAC Name4-nitrooxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCCCCO[N+](=O)[O-])C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C15H12Cl2F3NO6/c16-9-5-8-6-10(14(22)25-3-1-2-4-26-21(23)24)13(15(18,19)20)27-12(8)11(17)7-9/h5-7,13H,1-4H2/t13-/m0/s1
InChIKeyXJDLIQQLDYACCH-ZDUSSCGKSA-N
XLogP4.23
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.16
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-Acetyl-6,8-dichlorocoumarin
CID 304833
(2s)-6,8-Dichloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid
CID 9831791
(2r)-6,8-Dichloro-7-(2-Methylpropoxy)-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid
CID 46926545
6,8-Dichloro-2-oxo-2H-chromene-3-carboxylic acid
CID 657910
6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 10267703
6,7,8-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 10383075
6,8-dichloro-7-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53320589
ethyl 6,8-dichloro-2-(4-fluorophenyl)-2H-chromene-3-carboxylate
CID 71817957
Ethyl 2-(8-chloro-2-oxochromen-3-yl)-2,2-difluoroacetate
CID 164686782
Ethyl 6,8-dichloro-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate
CID 176423662
(2,4-dichlorophenyl) 6-chloro-2H-chromene-3-carboxylate
CID 2725929
6,8-dichloro-3-propionyl-2H-chromen-2-one
CID 4218062

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 4-nitrooxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 11718929) is 4-nitrooxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 4-nitrooxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 4-nitrooxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=C(OCCCCO[N+](=O)[O-])C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F.
What is the InChIKey of 4-nitrooxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is XJDLIQQLDYACCH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H12Cl2F3NO6/c16-9-5-8-6-10(14(22)25-3-1-2-4-26-21(23)24)13(15(18,19)20)27-12(8)11(17)7-9/h5-7,13H,1-4H2/t13-/m0/s1.
What are the key properties of 4-nitrooxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
4-nitrooxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 430.16 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 11718929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).