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

C17H11ClN2O5 — CID 3675227

IUPAC4-chloro-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)c2ccccc2C1=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C17H11ClN2O5/c18-9-5-6-12(17(24)25)13(7-9)19-14(21)8-20-15(22)10-3-1-2-4-11(10)16(20)23/h1-7H,8H2,(H,19,21)(H,24,25)
InChIKeyUSJYSBQUOZDLQP-UHFFFAOYSA-N
MW358.74 g/mol
LogP2.27
Rot. Bonds4

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

4-chloro-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid (PubChem CID 3675227) has the molecular formula C17H11ClN2O5 and a molecular weight of 358.74 g/mol. Its IUPAC name is 4-chloro-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
PubChem CID3675227
Molecular FormulaC17H11ClN2O5
Molecular Weight358.74 g/mol
Exact Mass358.04
IUPAC Name4-chloro-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)c2ccccc2C1=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C17H11ClN2O5/c18-9-5-6-12(17(24)25)13(7-9)19-14(21)8-20-15(22)10-3-1-2-4-11(10)16(20)23/h1-7H,8H2,(H,19,21)(H,24,25)
InChIKeyUSJYSBQUOZDLQP-UHFFFAOYSA-N
XLogP2.27
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 52.27
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-chloro-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid (CID 3675227) is 4-chloro-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid is O=C(CN1C(=O)c2ccccc2C1=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid?
The InChIKey is USJYSBQUOZDLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O5/c18-9-5-6-12(17(24)25)13(7-9)19-14(21)8-20-15(22)10-3-1-2-4-11(10)16(20)23/h1-7H,8H2,(H,19,21)(H,24,25).
What are the key properties of 4-chloro-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid?
4-chloro-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid has a molecular weight of 358.74 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 3675227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).