4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid

C17H11N3O8 — CID 108730226

IUPAC4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C17H11N3O8/c21-13-4-1-8(17(25)26)5-12(13)18-14(22)7-19-15(23)10-3-2-9(20(27)28)6-11(10)16(19)24/h1-6,21H,7H2,(H,18,22)(H,25,26)
InChIKeyDCSZAXAUSUXNDI-UHFFFAOYSA-N
MW385.29 g/mol
LogP1.23
Rot. Bonds5

About 4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid

4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid (PubChem CID 108730226) has the molecular formula C17H11N3O8 and a molecular weight of 385.29 g/mol. Its IUPAC name is 4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
PubChem CID108730226
Molecular FormulaC17H11N3O8
Molecular Weight385.29 g/mol
Exact Mass385.05
IUPAC Name4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C17H11N3O8/c21-13-4-1-8(17(25)26)5-12(13)18-14(22)7-19-15(23)10-3-2-9(20(27)28)6-11(10)16(19)24/h1-6,21H,7H2,(H,18,22)(H,25,26)
InChIKeyDCSZAXAUSUXNDI-UHFFFAOYSA-N
XLogP1.23
TPSA167.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
CID 17296917
4-hydroxy-3-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
CID 108730224
N-(2-cyanophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2706886
N-(5-chloro-2-fluorophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8820768
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
N-(2,5-dimethoxyphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2233759
N-(2-methoxy-5-methylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2581330
N-(2-ethoxyphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1300340
N-(1,3-dioxo-2-phenylisoindol-4-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2937315
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 2878056
2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide
CID 108537343
N-(5-chloro-2-pyridinyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1255270

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid?
The IUPAC name of 4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid (CID 108730226) is 4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid?
The InChIKey is DCSZAXAUSUXNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O8/c21-13-4-1-8(17(25)26)5-12(13)18-14(22)7-19-15(23)10-3-2-9(20(27)28)6-11(10)16(19)24/h1-6,21H,7H2,(H,18,22)(H,25,26).
What are the key properties of 4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid?
4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid has a molecular weight of 385.29 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 108730226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).