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

C18H13N3O7 — CID 108745382

IUPAC3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H13N3O7/c22-14(19-8-10-3-1-4-11(7-10)18(25)26)9-20-16(23)12-5-2-6-13(21(27)28)15(12)17(20)24/h1-7H,8-9H2,(H,19,22)(H,25,26)
InChIKeyCHGFAPZCPLJTRB-UHFFFAOYSA-N
MW383.32 g/mol
LogP1.21
Rot. Bonds6

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

3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 108745382) has the molecular formula C18H13N3O7 and a molecular weight of 383.32 g/mol. Its IUPAC name is 3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid
PubChem CID108745382
Molecular FormulaC18H13N3O7
Molecular Weight383.32 g/mol
Exact Mass383.08
IUPAC Name3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H13N3O7/c22-14(19-8-10-3-1-4-11(7-10)18(25)26)9-20-16(23)12-5-2-6-13(21(27)28)15(12)17(20)24/h1-7H,8-9H2,(H,19,22)(H,25,26)
InChIKeyCHGFAPZCPLJTRB-UHFFFAOYSA-N
XLogP1.21
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-3-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
CID 108730224
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 26999144
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839141
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 108735916
3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid
CID 108767672
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide
CID 845890
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 27173719
4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide
CID 108743913

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid (CID 108745382) is 3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is CHGFAPZCPLJTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O7/c22-14(19-8-10-3-1-4-11(7-10)18(25)26)9-20-16(23)12-5-2-6-13(21(27)28)15(12)17(20)24/h1-7H,8-9H2,(H,19,22)(H,25,26).
What are the key properties of 3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid?
3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 383.32 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108745382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).