2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid

C25H15NO4 — CID 1106008

IUPAC2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c3c(cccc13)C(=O)N(c1ccc3c4c(cccc14)CC3)C2=O
InChIInChI=1S/C25H15NO4/c27-23-18-6-2-4-15-16(25(29)30)10-11-19(22(15)18)24(28)26(23)20-12-9-14-8-7-13-3-1-5-17(20)21(13)14/h1-6,9-12H,7-8H2,(H,29,30)
InChIKeyRLDQKTMBWDJXEO-UHFFFAOYSA-N
MW393.40 g/mol
LogP4.59
Rot. Bonds2

About 2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid

2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid (PubChem CID 1106008) has the molecular formula C25H15NO4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
PubChem CID1106008
Molecular FormulaC25H15NO4
Molecular Weight393.40 g/mol
Exact Mass393.10
IUPAC Name2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c3c(cccc13)C(=O)N(c1ccc3c4c(cccc14)CC3)C2=O
InChIInChI=1S/C25H15NO4/c27-23-18-6-2-4-15-16(25(29)30)10-11-19(22(15)18)24(28)26(23)20-12-9-14-8-7-13-3-1-5-17(20)21(13)14/h1-6,9-12H,7-8H2,(H,29,30)
InChIKeyRLDQKTMBWDJXEO-UHFFFAOYSA-N
XLogP4.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1102906
2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 786782
2-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 171977811
6-morpholin-4-yl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzo[de]isoquinoline-1,3-dione
CID 164793560
5-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)-2-hydroxybenzoic acid
CID 5085353
2-(furan-2-ylmethyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 3329781
1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid
CID 88821671
3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid
CID 1240028
1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 114938958
2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 101081514
1,2-dihydroacenaphthylene-3,6-dicarboxylic acid
CID 21412270
N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide
CID 1108555

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The IUPAC name of 2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid (CID 1106008) is 2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid is O=C(O)c1ccc2c3c(cccc13)C(=O)N(c1ccc3c4c(cccc14)CC3)C2=O.
What is the InChIKey of 2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The InChIKey is RLDQKTMBWDJXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO4/c27-23-18-6-2-4-15-16(25(29)30)10-11-19(22(15)18)24(28)26(23)20-12-9-14-8-7-13-3-1-5-17(20)21(13)14/h1-6,9-12H,7-8H2,(H,29,30).
What are the key properties of 2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid has a molecular weight of 393.40 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 1106008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).