2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid

C20H11NO6 — CID 1102906

IUPAC2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc(N2C(=O)c3cccc4c(C(=O)O)ccc(c34)C2=O)cc1
InChIInChI=1S/C20H11NO6/c22-17-14-3-1-2-12-13(20(26)27)8-9-15(16(12)14)18(23)21(17)11-6-4-10(5-7-11)19(24)25/h1-9H,(H,24,25)(H,26,27)
InChIKeyOGCKXYFATMHUQP-UHFFFAOYSA-N
MW361.31 g/mol
LogP3.04
Rot. Bonds3

About 2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid

2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid (PubChem CID 1102906) has the molecular formula C20H11NO6 and a molecular weight of 361.31 g/mol. Its IUPAC name is 2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
PubChem CID1102906
Molecular FormulaC20H11NO6
Molecular Weight361.31 g/mol
Exact Mass361.06
IUPAC Name2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc(N2C(=O)c3cccc4c(C(=O)O)ccc(c34)C2=O)cc1
InChIInChI=1S/C20H11NO6/c22-17-14-3-1-2-12-13(20(26)27)8-9-15(16(12)14)18(23)21(17)11-6-4-10(5-7-11)19(24)25/h1-9H,(H,24,25)(H,26,27)
InChIKeyOGCKXYFATMHUQP-UHFFFAOYSA-N
XLogP3.04
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 786782
fluoranthene-3,8-dicarboxylic acid
CID 12521258
4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid
CID 118136407
6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione
CID 100938303
2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1106008
2-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 171977811
6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 540575
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid
CID 101498654
4-[13-(4-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid
CID 58301299
6-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 59514413
6-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)naphthalen-1-yl]-2-phenylbenzo[de]isoquinoline-1,3-dione;6-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)phenyl]-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 158544126

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The IUPAC name of 2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid (CID 1102906) is 2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid is O=C(O)c1ccc(N2C(=O)c3cccc4c(C(=O)O)ccc(c34)C2=O)cc1.
What is the InChIKey of 2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The InChIKey is OGCKXYFATMHUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO6/c22-17-14-3-1-2-12-13(20(26)27)8-9-15(16(12)14)18(23)21(17)11-6-4-10(5-7-11)19(24)25/h1-9H,(H,24,25)(H,26,27).
What are the key properties of 2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid has a molecular weight of 361.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 1102906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).