2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate

C19H13N2O5S- — CID 91898671

IUPAC2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
SMILESNc1ccccc1CN1C(=O)c2cccc3cc(S(=O)(=O)[O-])cc(c23)C1=O
InChIInChI=1S/C19H14N2O5S/c20-16-7-2-1-4-12(16)10-21-18(22)14-6-3-5-11-8-13(27(24,25)26)9-15(17(11)14)19(21)23/h1-9H,10,20H2,(H,24,25,26)/p-1
InChIKeyIJJBWZQVXRAXBC-UHFFFAOYSA-M
MW381.39 g/mol
LogP2.12
Rot. Bonds3

About 2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate

2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate (PubChem CID 91898671) has the molecular formula C19H13N2O5S- and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate.

Molecular Properties

Compound Name2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
PubChem CID91898671
Molecular FormulaC19H13N2O5S-
Molecular Weight381.39 g/mol
Exact Mass381.06
IUPAC Name2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
SMILESNc1ccccc1CN1C(=O)c2cccc3cc(S(=O)(=O)[O-])cc(c23)C1=O
InChIInChI=1S/C19H14N2O5S/c20-16-7-2-1-4-12(16)10-21-18(22)14-6-3-5-11-8-13(27(24,25)26)9-15(17(11)14)19(21)23/h1-9H,10,20H2,(H,24,25,26)/p-1
InChIKeyIJJBWZQVXRAXBC-UHFFFAOYSA-M
XLogP2.12
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid
CID 75593428
4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide
CID 71602540
2-[(3-amino-2-fluorophenyl)methyl]isoindole-1,3-dione
CID 107347604
1-[[2-(aminomethyl)phenyl]methyl]benzo[cd]indol-2-one
CID 24692767
[[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
CID 89394652
potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate
CID 58332797
N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 139951393
5-amino-2-(2-amino-2-methylpropyl)benzo[de]isoquinoline-1,3-dione
CID 174524735
sodium 5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]-4-methyl-7-sulfonaphthalene-2-sulfonate
CID 165061253
2-[[8-(pyrrolidin-1-ylmethyl)naphthalen-1-yl]methyl]isoindole-1,3-dione
CID 139958917
2-amino-5-hydroxybenzo[de]isoquinoline-1,3-dione
CID 2876369
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 113082483

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
The IUPAC name of 2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate (CID 91898671) is 2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate.
What is the SMILES notation for 2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
The canonical SMILES for 2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate is Nc1ccccc1CN1C(=O)c2cccc3cc(S(=O)(=O)[O-])cc(c23)C1=O.
What is the InChIKey of 2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
The InChIKey is IJJBWZQVXRAXBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14N2O5S/c20-16-7-2-1-4-12(16)10-21-18(22)14-6-3-5-11-8-13(27(24,25)26)9-15(17(11)14)19(21)23/h1-9H,10,20H2,(H,24,25,26)/p-1.
What are the key properties of 2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate has a molecular weight of 381.39 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate is sourced from PubChem (CID 91898671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).