ethyl 6-chloro-8-(nitrooxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C14H11ClF3NO6 — CID 10199874

IUPACethyl 6-chloro-8-(nitrooxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Cl)cc(CO[N+](=O)[O-])c2OC1C(F)(F)F
InChIInChI=1S/C14H11ClF3NO6/c1-2-23-13(20)10-5-7-3-9(15)4-8(6-24-19(21)22)11(7)25-12(10)14(16,17)18/h3-5,12H,2,6H2,1H3
InChIKeyCHZCDHHNSOWMDF-UHFFFAOYSA-N
MW381.69 g/mol
LogP3.32
Rot. Bonds5

About ethyl 6-chloro-8-(nitrooxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

ethyl 6-chloro-8-(nitrooxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 10199874) has the molecular formula C14H11ClF3NO6 and a molecular weight of 381.69 g/mol. Its IUPAC name is ethyl 6-chloro-8-(nitrooxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-8-(nitrooxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID10199874
Molecular FormulaC14H11ClF3NO6
Molecular Weight381.69 g/mol
Exact Mass381.02
IUPAC Nameethyl 6-chloro-8-(nitrooxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Cl)cc(CO[N+](=O)[O-])c2OC1C(F)(F)F
InChIInChI=1S/C14H11ClF3NO6/c1-2-23-13(20)10-5-7-3-9(15)4-8(6-24-19(21)22)11(7)25-12(10)14(16,17)18/h3-5,12H,2,6H2,1H3
InChIKeyCHZCDHHNSOWMDF-UHFFFAOYSA-N
XLogP3.32
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.69
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-8-(nitrooxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 6-chloro-8-(nitrooxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 10199874) is ethyl 6-chloro-8-(nitrooxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-8-(nitrooxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-8-(nitrooxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCOC(=O)C1=Cc2cc(Cl)cc(CO[N+](=O)[O-])c2OC1C(F)(F)F.
What is the InChIKey of ethyl 6-chloro-8-(nitrooxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is CHZCDHHNSOWMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO6/c1-2-23-13(20)10-5-7-3-9(15)4-8(6-24-19(21)22)11(7)25-12(10)14(16,17)18/h3-5,12H,2,6H2,1H3.
What are the key properties of ethyl 6-chloro-8-(nitrooxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
ethyl 6-chloro-8-(nitrooxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 381.69 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-8-(nitrooxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 10199874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).