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

C15H12Cl2F3NO6 — CID 73072311

IUPAC4-nitrooxybutyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCCCCO[N+](=O)[O-])C1=Cc2cc(Cl)cc(Cl)c2OC1C(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
InChIKeyXJDLIQQLDYACCH-UHFFFAOYSA-N
MW430.16 g/mol
LogP4.23
Rot. Bonds7

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

4-nitrooxybutyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 73072311) has the molecular formula C15H12Cl2F3NO6 and a molecular weight of 430.16 g/mol. Its IUPAC name is 4-nitrooxybutyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name4-nitrooxybutyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID73072311
Molecular FormulaC15H12Cl2F3NO6
Molecular Weight430.16 g/mol
Exact Mass429.00
IUPAC Name4-nitrooxybutyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCCCCO[N+](=O)[O-])C1=Cc2cc(Cl)cc(Cl)c2OC1C(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
InChIKeyXJDLIQQLDYACCH-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 4-nitrooxybutyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 73072311) is 4-nitrooxybutyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 4-nitrooxybutyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 4-nitrooxybutyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=C(OCCCCO[N+](=O)[O-])C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.
What is the InChIKey of 4-nitrooxybutyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is XJDLIQQLDYACCH-UHFFFAOYSA-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.
What are the key properties of 4-nitrooxybutyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
4-nitrooxybutyl 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 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 73072311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).