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

C15H10Cl2F3NO9 — CID 118238702

IUPAC2-nitrooxyethoxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCCO[N+](=O)[O-])OCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C15H10Cl2F3NO9/c16-8-3-7-4-9(12(15(18,19)20)30-11(7)10(17)5-8)13(22)27-6-28-14(23)26-1-2-29-21(24)25/h3-5,12H,1-2,6H2
InChIKeyJAZUGMCVOJCNOM-UHFFFAOYSA-N
MW476.14 g/mol
LogP3.56
Rot. Bonds7

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

2-nitrooxyethoxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118238702) has the molecular formula C15H10Cl2F3NO9 and a molecular weight of 476.14 g/mol. Its IUPAC name is 2-nitrooxyethoxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name2-nitrooxyethoxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID118238702
Molecular FormulaC15H10Cl2F3NO9
Molecular Weight476.14 g/mol
Exact Mass474.97
IUPAC Name2-nitrooxyethoxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCCO[N+](=O)[O-])OCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C15H10Cl2F3NO9/c16-8-3-7-4-9(12(15(18,19)20)30-11(7)10(17)5-8)13(22)27-6-28-14(23)26-1-2-29-21(24)25/h3-5,12H,1-2,6H2
InChIKeyJAZUGMCVOJCNOM-UHFFFAOYSA-N
XLogP3.56
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.14
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-nitrooxyethoxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 2-nitrooxyethoxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118238702) is 2-nitrooxyethoxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 2-nitrooxyethoxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 2-nitrooxyethoxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=C(OCCO[N+](=O)[O-])OCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.
What is the InChIKey of 2-nitrooxyethoxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is JAZUGMCVOJCNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F3NO9/c16-8-3-7-4-9(12(15(18,19)20)30-11(7)10(17)5-8)13(22)27-6-28-14(23)26-1-2-29-21(24)25/h3-5,12H,1-2,6H2.
What are the key properties of 2-nitrooxyethoxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
2-nitrooxyethoxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 476.14 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxyethoxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118238702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).