sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

C16H12NNaO4 — CID 23680122

IUPACsodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESO=C([O-])CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Na+]
InChIInChI=1S/C16H13NO4.Na/c18-13(19)8-3-9-17-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(17)21;/h1-2,4-7H,3,8-9H2,(H,18,19);/q;+1/p-1
InChIKeyUAWHLGLAABJANU-UHFFFAOYSA-M
MW305.26 g/mol
LogP-2.03
Rot. Bonds4

About sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 23680122) has the molecular formula C16H12NNaO4 and a molecular weight of 305.26 g/mol. Its IUPAC name is sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Namesodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID23680122
Molecular FormulaC16H12NNaO4
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Namesodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESO=C([O-])CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Na+]
InChIInChI=1S/C16H13NO4.Na/c18-13(19)8-3-9-17-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(17)21;/h1-2,4-7H,3,8-9H2,(H,18,19);/q;+1/p-1
InChIKeyUAWHLGLAABJANU-UHFFFAOYSA-M
XLogP-2.03
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 5-2.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
4-(2-oxobenzo[cd]indol-1-yl)butanoic acid
CID 24689476
3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid
CID 2853140
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide
CID 4810982
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481
S-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate
CID 4749915
4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 89159437
N-cyclohexyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-ethylbutanamide
CID 18156103

Frequently Asked Questions

What is the IUPAC name of sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 23680122) is sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is O=C([O-])CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Na+].
What is the InChIKey of sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is UAWHLGLAABJANU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13NO4.Na/c18-13(19)8-3-9-17-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(17)21;/h1-2,4-7H,3,8-9H2,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 305.26 g/mol, XLogP of -2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 23680122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).