(8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid

C10H7NO3 — CID 129407549

IUPAC(8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid
SMILESO=C(O)C1=CC2=CC=NC(=O)[C@H]2C=C1
InChIInChI=1S/C10H7NO3/c12-9-8-2-1-7(10(13)14)5-6(8)3-4-11-9/h1-5,8H,(H,13,14)/t8-/m0/s1
InChIKeyWJQPCOATRHGGRC-QMMMGPOBSA-N
MW189.17 g/mol
LogP0.72
Rot. Bonds1

About (8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid

(8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid (PubChem CID 129407549) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is (8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name(8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid
PubChem CID129407549
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name(8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid
SMILESO=C(O)C1=CC2=CC=NC(=O)[C@H]2C=C1
InChIInChI=1S/C10H7NO3/c12-9-8-2-1-7(10(13)14)5-6(8)3-4-11-9/h1-5,8H,(H,13,14)/t8-/m0/s1
InChIKeyWJQPCOATRHGGRC-QMMMGPOBSA-N
XLogP0.72
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-oxo-5,7-dihydro-4aH-naphthalene-2-carboxylic acid
CID 91105240
7-amino-8aH-isoquinolin-1-one
CID 71651027
2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid
CID 74662553
2,7-dimethyl-2H-azepine-5-carboxylic acid
CID 144975741
4-methyl-2-oxo-3H-pyridine-3-carboxylic acid
CID 85439143
7aH-thieno[2,3-c]pyridin-7-one
CID 76845842
7-(4-methylpiperidin-1-yl)-8aH-isoquinolin-1-one
CID 156594946
3-methyl-3H-azepine-6-carboxylic acid
CID 148934868
CID 173064458
CID 173064458
3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid
CID 112712345
3a,7a-dihydro-1,2-benzothiazole-6-carboxylic acid
CID 112712344
2-hydroxy-1,2-dihydropyridine-5-carboxylic acid
CID 74892803

Frequently Asked Questions

What is the IUPAC name of (8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid?
The IUPAC name of (8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid (CID 129407549) is (8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid.
What is the SMILES notation for (8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid?
The canonical SMILES for (8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid is O=C(O)C1=CC2=CC=NC(=O)[C@H]2C=C1.
What is the InChIKey of (8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid?
The InChIKey is WJQPCOATRHGGRC-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H7NO3/c12-9-8-2-1-7(10(13)14)5-6(8)3-4-11-9/h1-5,8H,(H,13,14)/t8-/m0/s1.
What are the key properties of (8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid?
(8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid has a molecular weight of 189.17 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 129407549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).