2-[(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione

C19H14N2O6 — CID 1238236

IUPAC2-[(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
SMILESCOc1cc2nc(CN3C(=O)c4ccccc4C3=O)oc(=O)c2cc1OC
InChIInChI=1S/C19H14N2O6/c1-25-14-7-12-13(8-15(14)26-2)20-16(27-19(12)24)9-21-17(22)10-5-3-4-6-11(10)18(21)23/h3-8H,9H2,1-2H3
InChIKeyUWUCVQSFFRLCFG-UHFFFAOYSA-N
MW366.33 g/mol
LogP2.00
Rot. Bonds4

About 2-[(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione

2-[(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione (PubChem CID 1238236) has the molecular formula C19H14N2O6 and a molecular weight of 366.33 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
PubChem CID1238236
Molecular FormulaC19H14N2O6
Molecular Weight366.33 g/mol
Exact Mass366.09
IUPAC Name2-[(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
SMILESCOc1cc2nc(CN3C(=O)c4ccccc4C3=O)oc(=O)c2cc1OC
InChIInChI=1S/C19H14N2O6/c1-25-14-7-12-13(8-15(14)26-2)20-16(27-19(12)24)9-21-17(22)10-5-3-4-6-11(10)18(21)23/h3-8H,9H2,1-2H3
InChIKeyUWUCVQSFFRLCFG-UHFFFAOYSA-N
XLogP2.00
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione (CID 1238236) is 2-[(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione is COc1cc2nc(CN3C(=O)c4ccccc4C3=O)oc(=O)c2cc1OC.
What is the InChIKey of 2-[(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is UWUCVQSFFRLCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O6/c1-25-14-7-12-13(8-15(14)26-2)20-16(27-19(12)24)9-21-17(22)10-5-3-4-6-11(10)18(21)23/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
2-[(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 366.33 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 1238236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).