2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid

C13H14N2O4 — CID 104824948

IUPAC2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
SMILESCC1CC(=O)N(Cc2cccc(N)c2C(=O)O)C1=O
InChIInChI=1S/C13H14N2O4/c1-7-5-10(16)15(12(7)17)6-8-3-2-4-9(14)11(8)13(18)19/h2-4,7H,5-6,14H2,1H3,(H,18,19)
InChIKeySQPOXZFQUWNZIQ-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.86
Rot. Bonds3

About 2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid

2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 104824948) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
PubChem CID104824948
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
SMILESCC1CC(=O)N(Cc2cccc(N)c2C(=O)O)C1=O
InChIInChI=1S/C13H14N2O4/c1-7-5-10(16)15(12(7)17)6-8-3-2-4-9(14)11(8)13(18)19/h2-4,7H,5-6,14H2,1H3,(H,18,19)
InChIKeySQPOXZFQUWNZIQ-UHFFFAOYSA-N
XLogP0.86
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid (CID 104824948) is 2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid is CC1CC(=O)N(Cc2cccc(N)c2C(=O)O)C1=O.
What is the InChIKey of 2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is SQPOXZFQUWNZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-7-5-10(16)15(12(7)17)6-8-3-2-4-9(14)11(8)13(18)19/h2-4,7H,5-6,14H2,1H3,(H,18,19).
What are the key properties of 2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid?
2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 262.26 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 104824948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).