2-(3-methyl-1-oxo-2H-isoquinolin-4-yl)acetic acid

C12H11NO3 — CID 12715509

IUPAC2-(3-methyl-1-oxo-2H-isoquinolin-4-yl)acetic acid
SMILESCc1[nH]c(=O)c2ccccc2c1CC(=O)O
InChIInChI=1S/C12H11NO3/c1-7-10(6-11(14)15)8-4-2-3-5-9(8)12(16)13-7/h2-5H,6H2,1H3,(H,13,16)(H,14,15)
InChIKeyRXEFLNUPEQVLRB-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.46
Rot. Bonds2

About 2-(3-methyl-1-oxo-2H-isoquinolin-4-yl)acetic acid

2-(3-methyl-1-oxo-2H-isoquinolin-4-yl)acetic acid (PubChem CID 12715509) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-(3-methyl-1-oxo-2H-isoquinolin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-1-oxo-2H-isoquinolin-4-yl)acetic acid
PubChem CID12715509
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-(3-methyl-1-oxo-2H-isoquinolin-4-yl)acetic acid
SMILESCc1[nH]c(=O)c2ccccc2c1CC(=O)O
InChIInChI=1S/C12H11NO3/c1-7-10(6-11(14)15)8-4-2-3-5-9(8)12(16)13-7/h2-5H,6H2,1H3,(H,13,16)(H,14,15)
InChIKeyRXEFLNUPEQVLRB-UHFFFAOYSA-N
XLogP1.46
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(8-hydroxy-2-methyl-4-oxo-1H-quinolin-3-yl)acetic acid
CID 84696464
(1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid
CID 118095585
ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 12677994
2-acridin-9-ylacetic acid
CID 15525099
2-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)acetic acid
CID 82526321
2-(1-methyl-9H-carbazol-2-yl)acetic acid
CID 54249777
2-(2-fluoro-1H-indol-3-yl)acetic acid
CID 22642493
2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one
CID 139894083
3-methyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-2H-isoquinolin-1-one
CID 23084760
4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one
CID 23084624
2-(2-propan-2-yl-1H-indol-3-yl)acetic acid
CID 70573715
2-(2-iodo-1H-indol-3-yl)acetic acid
CID 22642492

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1-oxo-2H-isoquinolin-4-yl)acetic acid?
The IUPAC name of 2-(3-methyl-1-oxo-2H-isoquinolin-4-yl)acetic acid (CID 12715509) is 2-(3-methyl-1-oxo-2H-isoquinolin-4-yl)acetic acid.
What is the SMILES notation for 2-(3-methyl-1-oxo-2H-isoquinolin-4-yl)acetic acid?
The canonical SMILES for 2-(3-methyl-1-oxo-2H-isoquinolin-4-yl)acetic acid is Cc1[nH]c(=O)c2ccccc2c1CC(=O)O.
What is the InChIKey of 2-(3-methyl-1-oxo-2H-isoquinolin-4-yl)acetic acid?
The InChIKey is RXEFLNUPEQVLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-7-10(6-11(14)15)8-4-2-3-5-9(8)12(16)13-7/h2-5H,6H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 2-(3-methyl-1-oxo-2H-isoquinolin-4-yl)acetic acid?
2-(3-methyl-1-oxo-2H-isoquinolin-4-yl)acetic acid has a molecular weight of 217.22 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1-oxo-2H-isoquinolin-4-yl)acetic acid is sourced from PubChem (CID 12715509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).