4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid

C12H10N2O6 — CID 765472

IUPAC4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C12H10N2O6/c15-9(16)5-2-6-13-11(17)7-3-1-4-8(14(19)20)10(7)12(13)18/h1,3-4H,2,5-6H2,(H,15,16)
InChIKeyIXBWSNDGYRTQSF-UHFFFAOYSA-N
MW278.22 g/mol
LogP1.06
Rot. Bonds5

About 4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid

4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 765472) has the molecular formula C12H10N2O6 and a molecular weight of 278.22 g/mol. Its IUPAC name is 4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID765472
Molecular FormulaC12H10N2O6
Molecular Weight278.22 g/mol
Exact Mass278.05
IUPAC Name4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C12H10N2O6/c15-9(16)5-2-6-13-11(17)7-3-1-4-8(14(19)20)10(7)12(13)18/h1,3-4H,2,5-6H2,(H,15,16)
InChIKeyIXBWSNDGYRTQSF-UHFFFAOYSA-N
XLogP1.06
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 4108672
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3882456
N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839559
4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide
CID 108743913
N-(2-methoxyethyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174378
N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170181
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108737328
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 19184188
N-(2,6-diethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1189023

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of 4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid (CID 765472) is 4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for 4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for 4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid is O=C(O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is IXBWSNDGYRTQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6/c15-9(16)5-2-6-13-11(17)7-3-1-4-8(14(19)20)10(7)12(13)18/h1,3-4H,2,5-6H2,(H,15,16).
What are the key properties of 4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid?
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 278.22 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 765472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).