2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid

C13H8N2O4 — CID 786782

IUPAC2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
SMILESNN1C(=O)c2cccc3c(C(=O)O)ccc(c23)C1=O
InChIInChI=1S/C13H8N2O4/c14-15-11(16)8-3-1-2-6-7(13(18)19)4-5-9(10(6)8)12(15)17/h1-5H,14H2,(H,18,19)
InChIKeyUQEVRZOHAWNWFM-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.01
Rot. Bonds1

About 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid

2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid (PubChem CID 786782) has the molecular formula C13H8N2O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
PubChem CID786782
Molecular FormulaC13H8N2O4
Molecular Weight256.22 g/mol
Exact Mass256.05
IUPAC Name2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
SMILESNN1C(=O)c2cccc3c(C(=O)O)ccc(c23)C1=O
InChIInChI=1S/C13H8N2O4/c14-15-11(16)8-3-1-2-6-7(13(18)19)4-5-9(10(6)8)12(15)17/h1-5H,14H2,(H,18,19)
InChIKeyUQEVRZOHAWNWFM-UHFFFAOYSA-N
XLogP1.01
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 171977811
2-(furan-2-ylmethyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 3329781
2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1106008
fluoranthene-3,8-dicarboxylic acid
CID 12521258
2-amino-6-(diethylamino)benzo[de]isoquinoline-1,3-dione
CID 102014868
N-[2-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylphenyl]acetamide
CID 23937167
1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid
CID 23364597
6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 540575
16-(dicyclohexylmethyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid
CID 11272726
4,5-dichloronaphthalene-1-carboxylic acid
CID 56990997
6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione
CID 2932134

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The IUPAC name of 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid (CID 786782) is 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid is NN1C(=O)c2cccc3c(C(=O)O)ccc(c23)C1=O.
What is the InChIKey of 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The InChIKey is UQEVRZOHAWNWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O4/c14-15-11(16)8-3-1-2-6-7(13(18)19)4-5-9(10(6)8)12(15)17/h1-5H,14H2,(H,18,19).
What are the key properties of 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid has a molecular weight of 256.22 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 786782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).