2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid

C13H13NO5 — CID 83084304

IUPAC2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)N1CCc2ccccc2C1=O
InChIInChI=1S/C13H13NO5/c15-11(16)7-10(13(18)19)14-6-5-8-3-1-2-4-9(8)12(14)17/h1-4,10H,5-7H2,(H,15,16)(H,18,19)
InChIKeyDHIHXDCNIWRTNT-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.61
Rot. Bonds4

About 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid

2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid (PubChem CID 83084304) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid.

Molecular Properties

Compound Name2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid
PubChem CID83084304
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)N1CCc2ccccc2C1=O
InChIInChI=1S/C13H13NO5/c15-11(16)7-10(13(18)19)14-6-5-8-3-1-2-4-9(8)12(14)17/h1-4,10H,5-7H2,(H,15,16)(H,18,19)
InChIKeyDHIHXDCNIWRTNT-UHFFFAOYSA-N
XLogP0.61
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid
CID 141059879
2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid;3-phenylpropanoic acid
CID 158988119
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid
CID 83091003
5-acetamido-5-(benzenesulfonamido)-4-hydroxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid
CID 57117609
2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid
CID 114144842
tert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate
CID 66337936
2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid
CID 22612809
(3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
CID 40562900
3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid
CID 3571092
3-(2-chlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
CID 3849150

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid?
The IUPAC name of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid (CID 83084304) is 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid.
What is the SMILES notation for 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid?
The canonical SMILES for 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid is O=C(O)CC(C(=O)O)N1CCc2ccccc2C1=O.
What is the InChIKey of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid?
The InChIKey is DHIHXDCNIWRTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c15-11(16)7-10(13(18)19)14-6-5-8-3-1-2-4-9(8)12(14)17/h1-4,10H,5-7H2,(H,15,16)(H,18,19).
What are the key properties of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid?
2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid has a molecular weight of 263.25 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid is sourced from PubChem (CID 83084304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).