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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Related Compounds

2-(3-Methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 1025927
2-(1,3-dioxoisoindol-2-yl)ethyl 2-oxo-1H-quinoline-4-carboxylate
CID 2387645
1H-Isoindole-1,3(2H)-dione, 2-((6-iodo-4-oxo-4H-3,1-benzoxazin-2-yl)methyl)-
CID 1036244
1H-Isoindole-1,3(2H)-dione, 2-((6-bromo-4-oxo-4H-3,1-benzoxazin-2-yl)methyl)-
CID 1040700
1H-Isoindole-1,3(2H)-dione, 2-((6,8-dibromo-4-oxo-4H-3,1-benzoxazin-2-yl)methyl)-
CID 1238226
Ethyl 2-(3-(1,3-dioxoisoindolin-2-yl)propanamido)benzoate
CID 989237
2-[1,3-dioxo-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1,3-dihydro-2H-isoindol-2-yl]ethyl acetate
CID 1343004
2-Ethyl-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 4224323
Methyl 2-(1,3-dioxoisoindol-2-yl)benzoate
CID 4922991
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzoic acid 1-(3-phenyl-propyl)-piperidin-3-ylmethyl ester
CID 44348309
methyl 2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}benzoate
CID 331553
3-[1,3-dioxo-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1,3-dihydro-2H-isoindol-2-yl]propanoic acid
CID 1025998

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).