5-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid

C13H11NO5 — CID 115411271

IUPAC5-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid
SMILESCOc1ccc(N2C(=O)C=C(C)C2=O)c(C(=O)O)c1
InChIInChI=1S/C13H11NO5/c1-7-5-11(15)14(12(7)16)10-4-3-8(19-2)6-9(10)13(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeySXFLJFLNTMIASY-UHFFFAOYSA-N
MW261.23 g/mol
LogP1.21
Rot. Bonds3

About 5-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid

5-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid (PubChem CID 115411271) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 5-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid
PubChem CID115411271
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name5-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid
SMILESCOc1ccc(N2C(=O)C=C(C)C2=O)c(C(=O)O)c1
InChIInChI=1S/C13H11NO5/c1-7-5-11(15)14(12(7)16)10-4-3-8(19-2)6-9(10)13(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeySXFLJFLNTMIASY-UHFFFAOYSA-N
XLogP1.21
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-methoxy-2-[4-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]-3-methylpyrrole-2,5-dione
CID 54133194
5-methoxy-2-(4-methyl-2,6-dioxopiperidin-1-yl)benzoic acid
CID 115411273
CID 171375610
CID 171375610
5-methoxy-2-piperidin-1-ylbenzoic acid
CID 70528238
3-(3-methyl-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylic acid
CID 43345970
5-methoxy-2-(3-methylpyrazol-1-yl)benzoic acid
CID 56754647
5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid
CID 84695425
5-methoxy-2-(2-oxopiperidin-1-yl)benzoic acid
CID 115411659
1-(2-methoxy-5-methylphenyl)-3-methylpyrrole-2,5-dione
CID 43090977
5-methoxy-2-(4-methylpiperidin-1-yl)benzoic acid
CID 113305090
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
2,4-dimethoxybenzoic acid
CID 67450326

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid?
The IUPAC name of 5-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid (CID 115411271) is 5-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid.
What is the SMILES notation for 5-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid?
The canonical SMILES for 5-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid is COc1ccc(N2C(=O)C=C(C)C2=O)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid?
The InChIKey is SXFLJFLNTMIASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-7-5-11(15)14(12(7)16)10-4-3-8(19-2)6-9(10)13(17)18/h3-6H,1-2H3,(H,17,18).
What are the key properties of 5-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid?
5-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid has a molecular weight of 261.23 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid is sourced from PubChem (CID 115411271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).