3-(3-aminobenzoyl)-4-hydroxy-2H-isoquinolin-1-one

C16H12N2O3 — CID 135972855

IUPAC3-(3-aminobenzoyl)-4-hydroxy-2H-isoquinolin-1-one
SMILESNc1cccc(C(=O)c2[nH]c(=O)c3ccccc3c2O)c1
InChIInChI=1S/C16H12N2O3/c17-10-5-3-4-9(8-10)14(19)13-15(20)11-6-1-2-7-12(11)16(21)18-13/h1-8,20H,17H2,(H,18,21)
InChIKeyXGAIZIACRSQQPF-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.05
Rot. Bonds2

About 3-(3-aminobenzoyl)-4-hydroxy-2H-isoquinolin-1-one

3-(3-aminobenzoyl)-4-hydroxy-2H-isoquinolin-1-one (PubChem CID 135972855) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-(3-aminobenzoyl)-4-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(3-aminobenzoyl)-4-hydroxy-2H-isoquinolin-1-one
PubChem CID135972855
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name3-(3-aminobenzoyl)-4-hydroxy-2H-isoquinolin-1-one
SMILESNc1cccc(C(=O)c2[nH]c(=O)c3ccccc3c2O)c1
InChIInChI=1S/C16H12N2O3/c17-10-5-3-4-9(8-10)14(19)13-15(20)11-6-1-2-7-12(11)16(21)18-13/h1-8,20H,17H2,(H,18,21)
InChIKeyXGAIZIACRSQQPF-UHFFFAOYSA-N
XLogP2.05
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminobenzoyl)-4-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 3-(3-aminobenzoyl)-4-hydroxy-2H-isoquinolin-1-one (CID 135972855) is 3-(3-aminobenzoyl)-4-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(3-aminobenzoyl)-4-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 3-(3-aminobenzoyl)-4-hydroxy-2H-isoquinolin-1-one is Nc1cccc(C(=O)c2[nH]c(=O)c3ccccc3c2O)c1.
What is the InChIKey of 3-(3-aminobenzoyl)-4-hydroxy-2H-isoquinolin-1-one?
The InChIKey is XGAIZIACRSQQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c17-10-5-3-4-9(8-10)14(19)13-15(20)11-6-1-2-7-12(11)16(21)18-13/h1-8,20H,17H2,(H,18,21).
What are the key properties of 3-(3-aminobenzoyl)-4-hydroxy-2H-isoquinolin-1-one?
3-(3-aminobenzoyl)-4-hydroxy-2H-isoquinolin-1-one has a molecular weight of 280.28 g/mol, XLogP of 2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminobenzoyl)-4-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 135972855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).