1-oxo-8aH-isoquinoline-8-carboxylic acid

C10H7NO3 — CID 76845021

IUPAC1-oxo-8aH-isoquinoline-8-carboxylic acid
SMILESO=C(O)C1=CC=CC2=CC=NC(=O)C21
InChIInChI=1S/C10H7NO3/c12-9-8-6(4-5-11-9)2-1-3-7(8)10(13)14/h1-5,8H,(H,13,14)
InChIKeyMCIYLSJHBZWHCT-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.72
Rot. Bonds1

About 1-oxo-8aH-isoquinoline-8-carboxylic acid

1-oxo-8aH-isoquinoline-8-carboxylic acid (PubChem CID 76845021) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is 1-oxo-8aH-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name1-oxo-8aH-isoquinoline-8-carboxylic acid
PubChem CID76845021
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name1-oxo-8aH-isoquinoline-8-carboxylic acid
SMILESO=C(O)C1=CC=CC2=CC=NC(=O)C21
InChIInChI=1S/C10H7NO3/c12-9-8-6(4-5-11-9)2-1-3-7(8)10(13)14/h1-5,8H,(H,13,14)
InChIKeyMCIYLSJHBZWHCT-UHFFFAOYSA-N
XLogP0.72
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Hydroxy-4a,8a-dihydroquinolin-1-ium-4-carboxylic acid
CID 59897666
1-Oxo-1,8a-dihydroisoquinoline-6-carboxylic acid
CID 76746202
methyl 1-oxo-8aH-isoquinoline-8-carboxylate
CID 76845782
ethyl 1-oxo-8aH-isoquinoline-8-carboxylate
CID 78158173
(8aR)-1-oxo-8aH-isoquinoline-6-carboxylic acid
CID 129407548
(8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid
CID 129407549

Frequently Asked Questions

What is the IUPAC name of 1-oxo-8aH-isoquinoline-8-carboxylic acid?
The IUPAC name of 1-oxo-8aH-isoquinoline-8-carboxylic acid (CID 76845021) is 1-oxo-8aH-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 1-oxo-8aH-isoquinoline-8-carboxylic acid?
The canonical SMILES for 1-oxo-8aH-isoquinoline-8-carboxylic acid is O=C(O)C1=CC=CC2=CC=NC(=O)C21.
What is the InChIKey of 1-oxo-8aH-isoquinoline-8-carboxylic acid?
The InChIKey is MCIYLSJHBZWHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3/c12-9-8-6(4-5-11-9)2-1-3-7(8)10(13)14/h1-5,8H,(H,13,14).
What are the key properties of 1-oxo-8aH-isoquinoline-8-carboxylic acid?
1-oxo-8aH-isoquinoline-8-carboxylic acid has a molecular weight of 189.17 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-8aH-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 76845021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).