5-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid

C21H18N2O7 — CID 1043257

IUPAC5-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2C1=O
InChIInChI=1S/C21H18N2O7/c1-21(2,3)23-17(25)14-5-4-10(9-15(14)18(23)26)16(24)22-13-7-11(19(27)28)6-12(8-13)20(29)30/h4-9H,1-3H3,(H,22,24)(H,27,28)(H,29,30)
InChIKeyRJCVYBUGMBLKFX-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.73
Rot. Bonds4

About 5-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid

5-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 1043257) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is 5-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID1043257
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name5-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2C1=O
InChIInChI=1S/C21H18N2O7/c1-21(2,3)23-17(25)14-5-4-10(9-15(14)18(23)26)16(24)22-13-7-11(19(27)28)6-12(8-13)20(29)30/h4-9H,1-3H3,(H,22,24)(H,27,28)(H,29,30)
InChIKeyRJCVYBUGMBLKFX-UHFFFAOYSA-N
XLogP2.73
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid (CID 1043257) is 5-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid is CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2C1=O.
What is the InChIKey of 5-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is RJCVYBUGMBLKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7/c1-21(2,3)23-17(25)14-5-4-10(9-15(14)18(23)26)16(24)22-13-7-11(19(27)28)6-12(8-13)20(29)30/h4-9H,1-3H3,(H,22,24)(H,27,28)(H,29,30).
What are the key properties of 5-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid?
5-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 410.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 1043257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).