5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid

C18H12N2O7 — CID 1248714

IUPAC5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(CN1C(=O)c2ccccc2C1=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C18H12N2O7/c21-14(8-20-15(22)12-3-1-2-4-13(12)16(20)23)19-11-6-9(17(24)25)5-10(7-11)18(26)27/h1-7H,8H2,(H,19,21)(H,24,25)(H,26,27)
InChIKeyJBUPMMZALFLJOJ-UHFFFAOYSA-N
MW368.30 g/mol
LogP1.32
Rot. Bonds5

About 5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid

5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 1248714) has the molecular formula C18H12N2O7 and a molecular weight of 368.30 g/mol. Its IUPAC name is 5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID1248714
Molecular FormulaC18H12N2O7
Molecular Weight368.30 g/mol
Exact Mass368.06
IUPAC Name5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(CN1C(=O)c2ccccc2C1=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C18H12N2O7/c21-14(8-20-15(22)12-3-1-2-4-13(12)16(20)23)19-11-6-9(17(24)25)5-10(7-11)18(26)27/h1-7H,8H2,(H,19,21)(H,24,25)(H,26,27)
InChIKeyJBUPMMZALFLJOJ-UHFFFAOYSA-N
XLogP1.32
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 2989674
N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 7658806
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 719174
N-(3-benzoyl-4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 4295908
4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide
CID 154148523
2-(1,3-dioxoisoindol-2-yl)-N-[4-(ethylamino)phenyl]acetamide
CID 23824241
4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamoyl]benzoic acid
CID 21108836
2-(1,3-dioxoisoindol-2-yl)-N-(3-ethenylphenyl)acetamide
CID 2232863
N-[4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 16612015
3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
CID 1238428
5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 1369682
4-[[2-(2,3-dioxoindol-1-yl)acetyl]amino]benzoic acid
CID 3644129

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid (CID 1248714) is 5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid is O=C(CN1C(=O)c2ccccc2C1=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is JBUPMMZALFLJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O7/c21-14(8-20-15(22)12-3-1-2-4-13(12)16(20)23)19-11-6-9(17(24)25)5-10(7-11)18(26)27/h1-7H,8H2,(H,19,21)(H,24,25)(H,26,27).
What are the key properties of 5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid?
5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 368.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 1248714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).