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

C17H10N2O4 — CID 589907

IUPAC2-[(4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)o1
InChIInChI=1S/C17H10N2O4/c20-15-10-5-1-2-6-11(10)16(21)19(15)9-14-18-13-8-4-3-7-12(13)17(22)23-14/h1-8H,9H2
InChIKeyFEXWXVYNEWKTKL-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.98
Rot. Bonds2

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

2-[(4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione (PubChem CID 589907) has the molecular formula C17H10N2O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is 2-[(4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
PubChem CID589907
Molecular FormulaC17H10N2O4
Molecular Weight306.28 g/mol
Exact Mass306.06
IUPAC Name2-[(4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)o1
InChIInChI=1S/C17H10N2O4/c20-15-10-5-1-2-6-11(10)16(21)19(15)9-14-18-13-8-4-3-7-12(13)17(22)23-14/h1-8H,9H2
InChIKeyFEXWXVYNEWKTKL-UHFFFAOYSA-N
XLogP1.98
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione (CID 589907) is 2-[(4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)o1.
What is the InChIKey of 2-[(4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is FEXWXVYNEWKTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O4/c20-15-10-5-1-2-6-11(10)16(21)19(15)9-14-18-13-8-4-3-7-12(13)17(22)23-14/h1-8H,9H2.
What are the key properties of 2-[(4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
2-[(4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 306.28 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 589907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).