2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-bromobenzoic acid

C23H15BrN2O5 — CID 1319255

IUPAC2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-bromobenzoic acid
SMILESO=C(Nc1ccc(Br)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C23H15BrN2O5/c24-15-7-9-19(18(11-15)23(30)31)25-20(27)14-6-8-16-17(10-14)22(29)26(21(16)28)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,25,27)(H,30,31)
InChIKeyKTXSLDOATQLSNH-UHFFFAOYSA-N
MW479.29 g/mol
LogP4.20
Rot. Bonds5

About 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-bromobenzoic acid

2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-bromobenzoic acid (PubChem CID 1319255) has the molecular formula C23H15BrN2O5 and a molecular weight of 479.29 g/mol. Its IUPAC name is 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-bromobenzoic acid.

Molecular Properties

Compound Name2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-bromobenzoic acid
PubChem CID1319255
Molecular FormulaC23H15BrN2O5
Molecular Weight479.29 g/mol
Exact Mass478.02
IUPAC Name2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-bromobenzoic acid
SMILESO=C(Nc1ccc(Br)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C23H15BrN2O5/c24-15-7-9-19(18(11-15)23(30)31)25-20(27)14-6-8-16-17(10-14)22(29)26(21(16)28)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,25,27)(H,30,31)
InChIKeyKTXSLDOATQLSNH-UHFFFAOYSA-N
XLogP4.20
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.29
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_B(3)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-bromobenzoic acid?
The IUPAC name of 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-bromobenzoic acid (CID 1319255) is 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-bromobenzoic acid.
What is the SMILES notation for 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-bromobenzoic acid?
The canonical SMILES for 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-bromobenzoic acid is O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-bromobenzoic acid?
The InChIKey is KTXSLDOATQLSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O5/c24-15-7-9-19(18(11-15)23(30)31)25-20(27)14-6-8-16-17(10-14)22(29)26(21(16)28)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,25,27)(H,30,31).
What are the key properties of 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-bromobenzoic acid?
2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-bromobenzoic acid has a molecular weight of 479.29 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-bromobenzoic acid is sourced from PubChem (CID 1319255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).