2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid

C16H11NO5 — CID 30106047

IUPAC2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c(O)c1
InChIInChI=1S/C16H11NO5/c1-8-2-5-12(13(18)6-8)17-14(19)10-4-3-9(16(21)22)7-11(10)15(17)20/h2-7,18H,1H3,(H,21,22)
InChIKeyZRCYJHDWCCPUOG-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.20
Rot. Bonds2

About 2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid

2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 30106047) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID30106047
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c(O)c1
InChIInChI=1S/C16H11NO5/c1-8-2-5-12(13(18)6-8)17-14(19)10-4-3-9(16(21)22)7-11(10)15(17)20/h2-7,18H,1H3,(H,21,22)
InChIKeyZRCYJHDWCCPUOG-UHFFFAOYSA-N
XLogP2.20
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 746439
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 102007666
2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 1363480
2-(5-chloro-2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 777395
2-hydroxy-6-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 151179339
5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 1036032
2-(5-fluoro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23792936
2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 139199918
2-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 127040271
5-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839777
3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid
CID 4079543

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 30106047) is 2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid is Cc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c(O)c1.
What is the InChIKey of 2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is ZRCYJHDWCCPUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c1-8-2-5-12(13(18)6-8)17-14(19)10-4-3-9(16(21)22)7-11(10)15(17)20/h2-7,18H,1H3,(H,21,22).
What are the key properties of 2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 30106047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).