2-(1-oxo-8aH-isoquinolin-3-yl)acetic acid

C11H9NO3 — CID 76828148

IUPAC2-(1-oxo-8aH-isoquinolin-3-yl)acetic acid
SMILESO=C(O)CC1=NC(=O)C2C=CC=CC2=C1
InChIInChI=1S/C11H9NO3/c13-10(14)6-8-5-7-3-1-2-4-9(7)11(15)12-8/h1-5,9H,6H2,(H,13,14)
InChIKeyMYCKLUBSBDZAMN-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.11
Rot. Bonds2

About 2-(1-oxo-8aH-isoquinolin-3-yl)acetic acid

2-(1-oxo-8aH-isoquinolin-3-yl)acetic acid (PubChem CID 76828148) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-(1-oxo-8aH-isoquinolin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-oxo-8aH-isoquinolin-3-yl)acetic acid
PubChem CID76828148
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name2-(1-oxo-8aH-isoquinolin-3-yl)acetic acid
SMILESO=C(O)CC1=NC(=O)C2C=CC=CC2=C1
InChIInChI=1S/C11H9NO3/c13-10(14)6-8-5-7-3-1-2-4-9(7)11(15)12-8/h1-5,9H,6H2,(H,13,14)
InChIKeyMYCKLUBSBDZAMN-UHFFFAOYSA-N
XLogP1.11
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-8aH-isoquinolin-3-yl)acetic acid?
The IUPAC name of 2-(1-oxo-8aH-isoquinolin-3-yl)acetic acid (CID 76828148) is 2-(1-oxo-8aH-isoquinolin-3-yl)acetic acid.
What is the SMILES notation for 2-(1-oxo-8aH-isoquinolin-3-yl)acetic acid?
The canonical SMILES for 2-(1-oxo-8aH-isoquinolin-3-yl)acetic acid is O=C(O)CC1=NC(=O)C2C=CC=CC2=C1.
What is the InChIKey of 2-(1-oxo-8aH-isoquinolin-3-yl)acetic acid?
The InChIKey is MYCKLUBSBDZAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c13-10(14)6-8-5-7-3-1-2-4-9(7)11(15)12-8/h1-5,9H,6H2,(H,13,14).
What are the key properties of 2-(1-oxo-8aH-isoquinolin-3-yl)acetic acid?
2-(1-oxo-8aH-isoquinolin-3-yl)acetic acid has a molecular weight of 203.20 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-8aH-isoquinolin-3-yl)acetic acid is sourced from PubChem (CID 76828148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).