4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid

C18H14N2O5 — CID 698975

IUPAC4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H14N2O5/c21-15(19-9-11-5-7-12(8-6-11)18(24)25)10-20-16(22)13-3-1-2-4-14(13)17(20)23/h1-8H,9-10H2,(H,19,21)(H,24,25)
InChIKeyWKNKQRHFWFZUMM-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.30
Rot. Bonds5

About 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid

4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 698975) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid
PubChem CID698975
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H14N2O5/c21-15(19-9-11-5-7-12(8-6-11)18(24)25)10-20-16(22)13-3-1-2-4-14(13)17(20)23/h1-8H,9-10H2,(H,19,21)(H,24,25)
InChIKeyWKNKQRHFWFZUMM-UHFFFAOYSA-N
XLogP1.30
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid (CID 698975) is 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid is O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is WKNKQRHFWFZUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c21-15(19-9-11-5-7-12(8-6-11)18(24)25)10-20-16(22)13-3-1-2-4-14(13)17(20)23/h1-8H,9-10H2,(H,19,21)(H,24,25).
What are the key properties of 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid?
4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 338.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 698975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).