2-(Isoquinolin-5-YL)acetic acid

HCID 12018708

Notes Reactions

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Basic information

Standard SMILES: O=C(O)Cc1cccc2cnccc12
InChIKey: RECVWFAKSIWSKR-UHFFFAOYSA-N
Molecular formula: C11H9NO2
Average molar mass: 187.19 g/mol
Monoisotopic mass: 187.06332853

Names & identifiers

Preferred name: 2-(Isoquinolin-5-YL)acetic acid
IUPAC: 2-isoquinolin-5-ylacetic acid

Names & synonyms

2-(ISOQUINOLIN-5-YL)ACETIC ACID395074-85-82-isoquinolin-5-ylacetic acidMFCD099249555-Isoquinolineacetic acid5-isoquinolinylacetic Acidisoquinolin-5-yl-acetic acidSCHEMBL8375782-(5-isoquinolyl)acetic acidSCHEMBL30636331RECVWFAKSIWSKR-UHFFFAOYSA-NAKOS012108110

Show more names

DB-087030CS-0270755EN300-225368F95242F680012

Database identifiers

PubChem CID: 12018708

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 217

Related reactions

143 records

New reaction record

HRID 98812As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 103235As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 138978As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 141661As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 144770As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 150495As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 162578As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 166277As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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