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

C20H18N2O5 — CID 1253782

IUPAC2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCC(C)CN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O
InChIInChI=1S/C20H18N2O5/c1-11(2)10-22-18(24)13-8-7-12(9-15(13)19(22)25)17(23)21-16-6-4-3-5-14(16)20(26)27/h3-9,11H,10H2,1-2H3,(H,21,23)(H,26,27)
InChIKeyFNIJVKVXDQUCAH-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.89
Rot. Bonds5

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

2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 1253782) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID1253782
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCC(C)CN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O
InChIInChI=1S/C20H18N2O5/c1-11(2)10-22-18(24)13-8-7-12(9-15(13)19(22)25)17(23)21-16-6-4-3-5-14(16)20(26)27/h3-9,11H,10H2,1-2H3,(H,21,23)(H,26,27)
InChIKeyFNIJVKVXDQUCAH-UHFFFAOYSA-N
XLogP2.89
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.89
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-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 1253782) is 2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O.
What is the InChIKey of 2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is FNIJVKVXDQUCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-11(2)10-22-18(24)13-8-7-12(9-15(13)19(22)25)17(23)21-16-6-4-3-5-14(16)20(26)27/h3-9,11H,10H2,1-2H3,(H,21,23)(H,26,27).
What are the key properties of 2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 366.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1253782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).