3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid

C20H17N3O7 — CID 108745385

IUPAC3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid
SMILESO=C(CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C20H17N3O7/c24-17(21-11-12-3-1-4-13(9-12)20(27)28)5-2-8-22-18(25)15-7-6-14(23(29)30)10-16(15)19(22)26/h1,3-4,6-7,9-10H,2,5,8,11H2,(H,21,24)(H,27,28)
InChIKeyGDJPLZSPBBYVOY-UHFFFAOYSA-N
MW411.37 g/mol
LogP1.99
Rot. Bonds8

About 3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid

3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid (PubChem CID 108745385) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is 3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid
PubChem CID108745385
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid
SMILESO=C(CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C20H17N3O7/c24-17(21-11-12-3-1-4-13(9-12)20(27)28)5-2-8-22-18(25)15-7-6-14(23(29)30)10-16(15)19(22)26/h1,3-4,6-7,9-10H,2,5,8,11H2,(H,21,24)(H,27,28)
InChIKeyGDJPLZSPBBYVOY-UHFFFAOYSA-N
XLogP1.99
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 51.99
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'}

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Related Compounds

tert-butyl N-[3-[3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921346
3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid
CID 108767672
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291
N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108574091
3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide
CID 108574092
N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108542732
2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride
CID 19829514
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
N'-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzohydrazide
CID 17360257
2-[4-(4-butanoylpiperazin-1-yl)-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569651
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid
CID 108745382

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid?
The IUPAC name of 3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid (CID 108745385) is 3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid is O=C(CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid?
The InChIKey is GDJPLZSPBBYVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7/c24-17(21-11-12-3-1-4-13(9-12)20(27)28)5-2-8-22-18(25)15-7-6-14(23(29)30)10-16(15)19(22)26/h1,3-4,6-7,9-10H,2,5,8,11H2,(H,21,24)(H,27,28).
What are the key properties of 3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid?
3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid has a molecular weight of 411.37 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid is sourced from PubChem (CID 108745385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).