3-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid

C18H14N2O5 — CID 839416

IUPAC3-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid
SMILESCCN1C(=O)c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2C1=O
InChIInChI=1S/C18H14N2O5/c1-2-20-16(22)13-7-6-10(9-14(13)17(20)23)15(21)19-12-5-3-4-11(8-12)18(24)25/h3-9H,2H2,1H3,(H,19,21)(H,24,25)
InChIKeyYAJUKJCKPHXALP-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.25
Rot. Bonds4

About 3-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid

3-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid (PubChem CID 839416) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid
PubChem CID839416
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name3-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid
SMILESCCN1C(=O)c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2C1=O
InChIInChI=1S/C18H14N2O5/c1-2-20-16(22)13-7-6-10(9-14(13)17(20)23)15(21)19-12-5-3-4-11(8-12)18(24)25/h3-9H,2H2,1H3,(H,19,21)(H,24,25)
InChIKeyYAJUKJCKPHXALP-UHFFFAOYSA-N
XLogP2.25
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.25
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 3-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid (CID 839416) is 3-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid is CCN1C(=O)c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2C1=O.
What is the InChIKey of 3-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid?
The InChIKey is YAJUKJCKPHXALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-2-20-16(22)13-7-6-10(9-14(13)17(20)23)15(21)19-12-5-3-4-11(8-12)18(24)25/h3-9H,2H2,1H3,(H,19,21)(H,24,25).
What are the key properties of 3-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid?
3-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid has a molecular weight of 338.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 839416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).