3-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]propanoic acid

C19H12N2O6 — CID 1025998

IUPAC3-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O
InChIInChI=1S/C19H12N2O6/c22-15(23)7-8-21-17(24)11-6-5-10(9-13(11)18(21)25)16-20-14-4-2-1-3-12(14)19(26)27-16/h1-6,9H,7-8H2,(H,22,23)
InChIKeySVTIGMCLWWTNCU-UHFFFAOYSA-N
MW364.31 g/mol
LogP1.93
Rot. Bonds4

About 3-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]propanoic acid

3-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]propanoic acid (PubChem CID 1025998) has the molecular formula C19H12N2O6 and a molecular weight of 364.31 g/mol. Its IUPAC name is 3-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]propanoic acid
PubChem CID1025998
Molecular FormulaC19H12N2O6
Molecular Weight364.31 g/mol
Exact Mass364.07
IUPAC Name3-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O
InChIInChI=1S/C19H12N2O6/c22-15(23)7-8-21-17(24)11-6-5-10(9-13(11)18(21)25)16-20-14-4-2-1-3-12(14)19(26)27-16/h1-6,9H,7-8H2,(H,22,23)
InChIKeySVTIGMCLWWTNCU-UHFFFAOYSA-N
XLogP1.93
TPSA117.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
1H-Isoindole-1,3(2H)-dione, 2-((4-oxo-4H-3,1-benzoxazin-2-yl)methyl)-
CID 589907
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2567968
1H-Isoindole-1,3(2H)-dione, 2-((6-iodo-4-oxo-4H-3,1-benzoxazin-2-yl)methyl)-
CID 1036244
4-[1,3-dioxo-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1,3-dihydro-2H-isoindol-2-yl]benzoic acid
CID 1119100
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
1,3-dioxo-2-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-5-isoindolinecarboxylic acid
CID 1043258
2-Cyclohexyl-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1H-isoindole-1,3(2H)-dione
CID 626257
2-[(4-Chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 1025911
5-(6-Bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione
CID 1260103
3-[1,3-dioxo-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1,3-dihydro-2H-isoindol-2-yl]benzonitrile
CID 1903368

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]propanoic acid?
The IUPAC name of 3-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]propanoic acid (CID 1025998) is 3-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]propanoic acid is O=C(O)CCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O.
What is the InChIKey of 3-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]propanoic acid?
The InChIKey is SVTIGMCLWWTNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O6/c22-15(23)7-8-21-17(24)11-6-5-10(9-13(11)18(21)25)16-20-14-4-2-1-3-12(14)19(26)27-16/h1-6,9H,7-8H2,(H,22,23).
What are the key properties of 3-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]propanoic acid?
3-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]propanoic acid has a molecular weight of 364.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]propanoic acid is sourced from PubChem (CID 1025998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).