4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid

C16H12N2O5 — CID 89159437

IUPAC4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
SMILESO=Nc1cc2c3c(cccc3c1)C(=O)N(CCCC(=O)O)C2=O
InChIInChI=1S/C16H12N2O5/c19-13(20)5-2-6-18-15(21)11-4-1-3-9-7-10(17-23)8-12(14(9)11)16(18)22/h1,3-4,7-8H,2,5-6H2,(H,19,20)
InChIKeyUSKPFNKMIHSITA-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.70
Rot. Bonds5

About 4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid

4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid (PubChem CID 89159437) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is 4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
PubChem CID89159437
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
SMILESO=Nc1cc2c3c(cccc3c1)C(=O)N(CCCC(=O)O)C2=O
InChIInChI=1S/C16H12N2O5/c19-13(20)5-2-6-18-15(21)11-4-1-3-9-7-10(17-23)8-12(14(9)11)16(18)22/h1,3-4,7-8H,2,5-6H2,(H,19,20)
InChIKeyUSKPFNKMIHSITA-UHFFFAOYSA-N
XLogP2.70
TPSA104.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-oxobenzo[cd]indol-1-yl)butanoic acid
CID 24689476
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid
CID 2853140
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylsulfanyl]propanoic acid
CID 21204234
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 102004284
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid?
The IUPAC name of 4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid (CID 89159437) is 4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid.
What is the SMILES notation for 4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid?
The canonical SMILES for 4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid is O=Nc1cc2c3c(cccc3c1)C(=O)N(CCCC(=O)O)C2=O.
What is the InChIKey of 4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid?
The InChIKey is USKPFNKMIHSITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c19-13(20)5-2-6-18-15(21)11-4-1-3-9-7-10(17-23)8-12(14(9)11)16(18)22/h1,3-4,7-8H,2,5-6H2,(H,19,20).
What are the key properties of 4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid?
4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid has a molecular weight of 312.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid is sourced from PubChem (CID 89159437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).