2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid

C13H13NO3 — CID 2770905

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)O
InChIInChI=1S/C13H13NO3/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13(16)17/h2-7,12H,8H2,1H3,(H,16,17)
InChIKeyOVJMQMJXWCLLKF-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.04
Rot. Bonds2

About 2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid

2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid (PubChem CID 2770905) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid
PubChem CID2770905
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)O
InChIInChI=1S/C13H13NO3/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13(16)17/h2-7,12H,8H2,1H3,(H,16,17)
InChIKeyOVJMQMJXWCLLKF-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Acetamido-3-phenylpropanoic acid
CID 3480882
2-Acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3305179
3-(2,2-Dimethyl-propionylamino)-3-phenyl-propionic acid
CID 3677278
(2-Acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
CID 2770902
3-(2-Methylpropanoylamino)-3-phenylpropanoic acid
CID 4245294
methyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate
CID 16759312
3-(4-oxo-3,4,6,7-tetrahydro-2H-pyrido[2,1-a]isoquinolin-1-yl)propanoic acid
CID 1134635
(3S)-2-[(Z)-octadec-9-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 145969063
(3R)-3-(dimethylamino)-3-phenylpropanoic acid
CID 28743062
(3S)-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 1092119
(3S)-2-acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 2303227
2-((3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid
CID 2761615

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid (CID 2770905) is 2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid is CC(=O)N1C=Cc2ccccc2C1CC(=O)O.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid?
The InChIKey is OVJMQMJXWCLLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13(16)17/h2-7,12H,8H2,1H3,(H,16,17).
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid?
2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid has a molecular weight of 231.25 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid is sourced from PubChem (CID 2770905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).