5-bromo-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoic acid

C18H13BrN2O5 — CID 1329208

IUPAC5-bromo-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoic acid
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C18H13BrN2O5/c19-10-5-6-14(13(9-10)18(25)26)20-15(22)7-8-21-16(23)11-3-1-2-4-12(11)17(21)24/h1-6,9H,7-8H2,(H,20,22)(H,25,26)
InChIKeyVHFRIKPZXSWVSO-UHFFFAOYSA-N
MW417.22 g/mol
LogP2.77
Rot. Bonds5

About 5-bromo-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoic acid

5-bromo-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoic acid (PubChem CID 1329208) has the molecular formula C18H13BrN2O5 and a molecular weight of 417.22 g/mol. Its IUPAC name is 5-bromo-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoic acid
PubChem CID1329208
Molecular FormulaC18H13BrN2O5
Molecular Weight417.22 g/mol
Exact Mass416.00
IUPAC Name5-bromo-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoic acid
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C18H13BrN2O5/c19-10-5-6-14(13(9-10)18(25)26)20-15(22)7-8-21-16(23)11-3-1-2-4-12(11)17(21)24/h1-6,9H,7-8H2,(H,20,22)(H,25,26)
InChIKeyVHFRIKPZXSWVSO-UHFFFAOYSA-N
XLogP2.77
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 1316238
CID 1316238
CID 16221216
CID 16221216
CID 3118195
CID 3118195
CID 1271230
CID 1271230
CID 1043261
CID 1043261
CID 1319255
CID 1319255
CID 2965792
CID 2965792
CID 127039479
CID 127039479
CID 1026093
CID 1026093
CID 2899675
CID 2899675
CID 1253782
CID 1253782
CID 2894554
CID 2894554

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoic acid (CID 1329208) is 5-bromo-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoic acid is O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoic acid?
The InChIKey is VHFRIKPZXSWVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O5/c19-10-5-6-14(13(9-10)18(25)26)20-15(22)7-8-21-16(23)11-3-1-2-4-12(11)17(21)24/h1-6,9H,7-8H2,(H,20,22)(H,25,26).
What are the key properties of 5-bromo-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoic acid?
5-bromo-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoic acid has a molecular weight of 417.22 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 1329208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).