2,2,2-trichloroethyl 1-(1,3-dioxoisoindol-2-yl)-2-oxo-4,9b-dihydro-1H-azeto[1,2-c][1,3]benzoxazine-4-carboxylate

C21H13Cl3N2O6 — CID 12544844

IUPAC2,2,2-trichloroethyl 1-(1,3-dioxoisoindol-2-yl)-2-oxo-4,9b-dihydro-1H-azeto[1,2-c][1,3]benzoxazine-4-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)C1Oc2ccccc2C2C(N3C(=O)c4ccccc4C3=O)C(=O)N12
InChIInChI=1S/C21H13Cl3N2O6/c22-21(23,24)9-31-20(30)19-26-14(12-7-3-4-8-13(12)32-19)15(18(26)29)25-16(27)10-5-1-2-6-11(10)17(25)28/h1-8,14-15,19H,9H2
InChIKeyCQMXQSKYIIAGSE-UHFFFAOYSA-N
MW495.70 g/mol
LogP2.87
Rot. Bonds3

About 2,2,2-trichloroethyl 1-(1,3-dioxoisoindol-2-yl)-2-oxo-4,9b-dihydro-1H-azeto[1,2-c][1,3]benzoxazine-4-carboxylate

2,2,2-trichloroethyl 1-(1,3-dioxoisoindol-2-yl)-2-oxo-4,9b-dihydro-1H-azeto[1,2-c][1,3]benzoxazine-4-carboxylate (PubChem CID 12544844) has the molecular formula C21H13Cl3N2O6 and a molecular weight of 495.70 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 1-(1,3-dioxoisoindol-2-yl)-2-oxo-4,9b-dihydro-1H-azeto[1,2-c][1,3]benzoxazine-4-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 1-(1,3-dioxoisoindol-2-yl)-2-oxo-4,9b-dihydro-1H-azeto[1,2-c][1,3]benzoxazine-4-carboxylate
PubChem CID12544844
Molecular FormulaC21H13Cl3N2O6
Molecular Weight495.70 g/mol
Exact Mass493.98
IUPAC Name2,2,2-trichloroethyl 1-(1,3-dioxoisoindol-2-yl)-2-oxo-4,9b-dihydro-1H-azeto[1,2-c][1,3]benzoxazine-4-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)C1Oc2ccccc2C2C(N3C(=O)c4ccccc4C3=O)C(=O)N12
InChIInChI=1S/C21H13Cl3N2O6/c22-21(23,24)9-31-20(30)19-26-14(12-7-3-4-8-13(12)32-19)15(18(26)29)25-16(27)10-5-1-2-6-11(10)17(25)28/h1-8,14-15,19H,9H2
InChIKeyCQMXQSKYIIAGSE-UHFFFAOYSA-N
XLogP2.87
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.70
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 1-(1,3-dioxoisoindol-2-yl)-2-oxo-4,9b-dihydro-1H-azeto[1,2-c][1,3]benzoxazine-4-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 1-(1,3-dioxoisoindol-2-yl)-2-oxo-4,9b-dihydro-1H-azeto[1,2-c][1,3]benzoxazine-4-carboxylate (CID 12544844) is 2,2,2-trichloroethyl 1-(1,3-dioxoisoindol-2-yl)-2-oxo-4,9b-dihydro-1H-azeto[1,2-c][1,3]benzoxazine-4-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 1-(1,3-dioxoisoindol-2-yl)-2-oxo-4,9b-dihydro-1H-azeto[1,2-c][1,3]benzoxazine-4-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 1-(1,3-dioxoisoindol-2-yl)-2-oxo-4,9b-dihydro-1H-azeto[1,2-c][1,3]benzoxazine-4-carboxylate is O=C(OCC(Cl)(Cl)Cl)C1Oc2ccccc2C2C(N3C(=O)c4ccccc4C3=O)C(=O)N12.
What is the InChIKey of 2,2,2-trichloroethyl 1-(1,3-dioxoisoindol-2-yl)-2-oxo-4,9b-dihydro-1H-azeto[1,2-c][1,3]benzoxazine-4-carboxylate?
The InChIKey is CQMXQSKYIIAGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3N2O6/c22-21(23,24)9-31-20(30)19-26-14(12-7-3-4-8-13(12)32-19)15(18(26)29)25-16(27)10-5-1-2-6-11(10)17(25)28/h1-8,14-15,19H,9H2.
What are the key properties of 2,2,2-trichloroethyl 1-(1,3-dioxoisoindol-2-yl)-2-oxo-4,9b-dihydro-1H-azeto[1,2-c][1,3]benzoxazine-4-carboxylate?
2,2,2-trichloroethyl 1-(1,3-dioxoisoindol-2-yl)-2-oxo-4,9b-dihydro-1H-azeto[1,2-c][1,3]benzoxazine-4-carboxylate has a molecular weight of 495.70 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 1-(1,3-dioxoisoindol-2-yl)-2-oxo-4,9b-dihydro-1H-azeto[1,2-c][1,3]benzoxazine-4-carboxylate is sourced from PubChem (CID 12544844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).