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

C12H11NO4 — CID 43415517

IUPAC2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1C(=O)CCC1=O
InChIInChI=1S/C12H11NO4/c14-10-5-6-11(15)13(10)7-8-3-1-2-4-9(8)12(16)17/h1-4H,5-7H2,(H,16,17)
InChIKeyPAMROJGNBJYXRO-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.03
Rot. Bonds3

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

2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 43415517) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
PubChem CID43415517
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1C(=O)CCC1=O
InChIInChI=1S/C12H11NO4/c14-10-5-6-11(15)13(10)7-8-3-1-2-4-9(8)12(16)17/h1-4H,5-7H2,(H,16,17)
InChIKeyPAMROJGNBJYXRO-UHFFFAOYSA-N
XLogP1.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-oxo-3H-indol-1-yl)methyl]benzoic acid
CID 43473224
2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid
CID 43415538
2-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzoic acid
CID 82148017
2-[(2-oxoimidazolidin-1-yl)methyl]benzoic acid
CID 83822306
2-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 43470471
2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid
CID 56876211
CID 131887032
CID 131887032
2-[(6-bromo-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoic acid
CID 110832036
2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 10106013
2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid
CID 114198370
2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
CID 43625924
2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid
CID 84795975

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid (CID 43415517) is 2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid is O=C(O)c1ccccc1CN1C(=O)CCC1=O.
What is the InChIKey of 2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is PAMROJGNBJYXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-10-5-6-11(15)13(10)7-8-3-1-2-4-9(8)12(16)17/h1-4H,5-7H2,(H,16,17).
What are the key properties of 2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid?
2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 43415517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).