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

C18H12N2O4 — CID 2835760

IUPAC2-[(6-methyl-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
SMILESCc1ccc2nc(CN3C(=O)c4ccccc4C3=O)oc(=O)c2c1
InChIInChI=1S/C18H12N2O4/c1-10-6-7-14-13(8-10)18(23)24-15(19-14)9-20-16(21)11-4-2-3-5-12(11)17(20)22/h2-8H,9H2,1H3
InChIKeyJYZANZNUFFSIGV-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.29
Rot. Bonds2

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

2-[(6-methyl-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione (PubChem CID 2835760) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-[(6-methyl-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(6-methyl-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
PubChem CID2835760
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name2-[(6-methyl-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
SMILESCc1ccc2nc(CN3C(=O)c4ccccc4C3=O)oc(=O)c2c1
InChIInChI=1S/C18H12N2O4/c1-10-6-7-14-13(8-10)18(23)24-15(19-14)9-20-16(21)11-4-2-3-5-12(11)17(20)22/h2-8H,9H2,1H3
InChIKeyJYZANZNUFFSIGV-UHFFFAOYSA-N
XLogP2.29
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.29
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-[(6-methyl-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(6-methyl-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione (CID 2835760) is 2-[(6-methyl-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(6-methyl-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(6-methyl-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione is Cc1ccc2nc(CN3C(=O)c4ccccc4C3=O)oc(=O)c2c1.
What is the InChIKey of 2-[(6-methyl-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is JYZANZNUFFSIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c1-10-6-7-14-13(8-10)18(23)24-15(19-14)9-20-16(21)11-4-2-3-5-12(11)17(20)22/h2-8H,9H2,1H3.
What are the key properties of 2-[(6-methyl-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
2-[(6-methyl-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 320.30 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 2835760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).