1,3-Dioxo-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid

HCID 68699178

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 943751-94-8
Standard SMILES: O=C1Cc2cc(C(=O)O)ccc2C(=O)N1
InChIKey: XRCRHARXUBNARG-UHFFFAOYSA-N
Molecular formula: C10H7NO4
Average molar mass: 205.17 g/mol
Monoisotopic mass: 205.0375077

Names & identifiers

Preferred name: 1,3-Dioxo-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
IUPAC: 1,3-dioxo-4H-isoquinoline-6-carboxylic acid

Names & synonyms

CHEMBL37924691,3-Dioxo-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid943751-94-8SCHEMBL3576380SCHEMBL31395864XRCRHARXUBNARG-UHFFFAOYSA-NDTXSID501191910BDBM50161996DB-1323841,2,3,4-Tetrahydro-1,3-dioxo-6-isoquinolinecarboxylic acid1,3-Dioxo-1,2,3,4-tetrahydro-isoquinoline-6-carboxylic acid

Database identifiers

CAS: 943751-94-8
PubChem CID: 68699178
DTXSID: DTXSID501191910
ChEMBL: CHEMBL3792469

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 83.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 325

Related reactions

2 records

New reaction record

HRID 320137As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 2236453As reactantuspto-grants-2010_05

Compound notes

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