2-isoquinolin-6-ylacetic acid

C11H9NO2 — CID 19098542

IUPAC2-isoquinolin-6-ylacetic acid
SMILESO=C(O)Cc1ccc2cnccc2c1
InChIInChI=1S/C11H9NO2/c13-11(14)6-8-1-2-10-7-12-4-3-9(10)5-8/h1-5,7H,6H2,(H,13,14)
InChIKeyQBBKZWYMVFEWSI-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.86
Rot. Bonds2

About 2-isoquinolin-6-ylacetic acid

2-isoquinolin-6-ylacetic acid (PubChem CID 19098542) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-isoquinolin-6-ylacetic acid.

Molecular Properties

Compound Name2-isoquinolin-6-ylacetic acid
PubChem CID19098542
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name2-isoquinolin-6-ylacetic acid
SMILESO=C(O)Cc1ccc2cnccc2c1
InChIInChI=1S/C11H9NO2/c13-11(14)6-8-1-2-10-7-12-4-3-9(10)5-8/h1-5,7H,6H2,(H,13,14)
InChIKeyQBBKZWYMVFEWSI-UHFFFAOYSA-N
XLogP1.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-isoquinolin-6-ylpentane-2,4-dione
CID 159448998
1-isoquinolin-6-yl-4-phenylbutan-2-one
CID 58367623
ethyl 2-isoquinolin-6-ylacetate
CID 53408596
2-(1,6-naphthyridin-3-yl)acetic acid
CID 84770667
2-naphthalen-2-ylacetic acid;hydrate
CID 141284527
CID 173442082
CID 173442082
(2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid
CID 172529864
2-(6-methylnaphthalen-2-yl)acetic acid
CID 13199360
1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid
CID 159146242
6-(2-bromoethyl)isoquinoline
CID 130757388
4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
CID 157297734
2-(isoquinolin-6-ylmethylamino)-N-methylacetamide
CID 107037794

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-6-ylacetic acid?
The IUPAC name of 2-isoquinolin-6-ylacetic acid (CID 19098542) is 2-isoquinolin-6-ylacetic acid.
What is the SMILES notation for 2-isoquinolin-6-ylacetic acid?
The canonical SMILES for 2-isoquinolin-6-ylacetic acid is O=C(O)Cc1ccc2cnccc2c1.
What is the InChIKey of 2-isoquinolin-6-ylacetic acid?
The InChIKey is QBBKZWYMVFEWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c13-11(14)6-8-1-2-10-7-12-4-3-9(10)5-8/h1-5,7H,6H2,(H,13,14).
What are the key properties of 2-isoquinolin-6-ylacetic acid?
2-isoquinolin-6-ylacetic acid has a molecular weight of 187.20 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-6-ylacetic acid is sourced from PubChem (CID 19098542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).