2-(4-aminophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid

C16H12N2O4 — CID 21490810

IUPAC2-(4-aminophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid
SMILESNc1ccc(N2C(=O)c3ccccc3C(C(=O)O)C2=O)cc1
InChIInChI=1S/C16H12N2O4/c17-9-5-7-10(8-6-9)18-14(19)12-4-2-1-3-11(12)13(15(18)20)16(21)22/h1-8,13H,17H2,(H,21,22)
InChIKeyDSGYBAUFMSXFKF-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.62
Rot. Bonds2

About 2-(4-aminophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid

2-(4-aminophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid (PubChem CID 21490810) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid
PubChem CID21490810
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name2-(4-aminophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid
SMILESNc1ccc(N2C(=O)c3ccccc3C(C(=O)O)C2=O)cc1
InChIInChI=1S/C16H12N2O4/c17-9-5-7-10(8-6-9)18-14(19)12-4-2-1-3-11(12)13(15(18)20)16(21)22/h1-8,13H,17H2,(H,21,22)
InChIKeyDSGYBAUFMSXFKF-UHFFFAOYSA-N
XLogP1.62
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Benzeneacetic acid, 2-[(phenylamino)carbonyl]-
CID 11470832
methyl 7-benzamido-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 177644245
2-(2-fluorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid
CID 21490773
1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-4H-isoquinoline-4-carboxylic acid
CID 68131479
(3R,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13758598
1-Oxo-2,3-diphenyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 13758597
ethyl 1,3-dioxo-2-phenyl-4H-isoquinoline-4-carboxylate
CID 10686300
(3S,4R)-1-oxo-2,3-diphenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 11348474
(3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-2-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 134913465
(3R,4S)-3-[4-(dimethylamino)phenyl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
CID 134913966
3-(4-Acetamidophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 4825724
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 10765734

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(4-aminophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid (CID 21490810) is 2-(4-aminophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-aminophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-aminophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid is Nc1ccc(N2C(=O)c3ccccc3C(C(=O)O)C2=O)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid?
The InChIKey is DSGYBAUFMSXFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c17-9-5-7-10(8-6-9)18-14(19)12-4-2-1-3-11(12)13(15(18)20)16(21)22/h1-8,13H,17H2,(H,21,22).
What are the key properties of 2-(4-aminophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid?
2-(4-aminophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 21490810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).