4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamoyl]benzoic acid

C18H13N3O6 — CID 21108836

IUPAC4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamoyl]benzoic acid
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NNC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H13N3O6/c22-14(9-21-16(24)12-3-1-2-4-13(12)17(21)25)19-20-15(23)10-5-7-11(8-6-10)18(26)27/h1-8H,9H2,(H,19,22)(H,20,23)(H,26,27)
InChIKeyMQMNHYUSMFEMEX-UHFFFAOYSA-N
MW367.32 g/mol
LogP0.44
Rot. Bonds4

About 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamoyl]benzoic acid

4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamoyl]benzoic acid (PubChem CID 21108836) has the molecular formula C18H13N3O6 and a molecular weight of 367.32 g/mol. Its IUPAC name is 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamoyl]benzoic acid
PubChem CID21108836
Molecular FormulaC18H13N3O6
Molecular Weight367.32 g/mol
Exact Mass367.08
IUPAC Name4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamoyl]benzoic acid
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NNC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H13N3O6/c22-14(9-21-16(24)12-3-1-2-4-13(12)17(21)25)19-20-15(23)10-5-7-11(8-6-10)18(26)27/h1-8H,9H2,(H,19,22)(H,20,23)(H,26,27)
InChIKeyMQMNHYUSMFEMEX-UHFFFAOYSA-N
XLogP0.44
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-ethylbenzohydrazide
CID 8879643
N'-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-methylbenzohydrazide
CID 2672371
5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid
CID 1248714
N-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-4-methylbenzamide
CID 108537946
N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-4-fluorobenzohydrazide
CID 2598564
ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate
CID 594911
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)acetamide
CID 12678095
N'-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-ethoxybenzohydrazide
CID 8915094
N'-(2-morpholin-4-ylacetyl)benzohydrazide
CID 8903734
N'-[2-(2-oxo-1-pyridinyl)acetyl]-4-phenylbenzohydrazide
CID 9077512
N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4826490
4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide
CID 154148523

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamoyl]benzoic acid?
The IUPAC name of 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamoyl]benzoic acid (CID 21108836) is 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamoyl]benzoic acid is O=C(CN1C(=O)c2ccccc2C1=O)NNC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamoyl]benzoic acid?
The InChIKey is MQMNHYUSMFEMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O6/c22-14(9-21-16(24)12-3-1-2-4-13(12)17(21)25)19-20-15(23)10-5-7-11(8-6-10)18(26)27/h1-8H,9H2,(H,19,22)(H,20,23)(H,26,27).
What are the key properties of 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamoyl]benzoic acid?
4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamoyl]benzoic acid has a molecular weight of 367.32 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamoyl]benzoic acid is sourced from PubChem (CID 21108836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).