ethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate

C12H11NO4 — CID 71650539

IUPACethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1=NC(=O)C2C=CC=CC2=C1O
InChIInChI=1S/C12H11NO4/c1-2-17-12(16)9-10(14)7-5-3-4-6-8(7)11(15)13-9/h3-6,8,14H,2H2,1H3
InChIKeyCEJOOGHDFSUBAL-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.09
Rot. Bonds2

About ethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate

ethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate (PubChem CID 71650539) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate
PubChem CID71650539
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Nameethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1=NC(=O)C2C=CC=CC2=C1O
InChIInChI=1S/C12H11NO4/c1-2-17-12(16)9-10(14)7-5-3-4-6-8(7)11(15)13-9/h3-6,8,14H,2H2,1H3
InChIKeyCEJOOGHDFSUBAL-UHFFFAOYSA-N
XLogP1.09
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride
CID 110177775
ethyl 4-(4aH-fluoren-9-yl)benzoate
CID 67613234
diethyl 2-sulfanylideneimidazole-4,5-dicarboxylate
CID 91266565
ethyl 3aH-indene-2-carboxylate
CID 43811245
ethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide
CID 87175927
2-[(4-oxo-4aH-quinazolin-2-yl)methoxy]acetic acid
CID 74456136
ethyl 4-methyl-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 163462640
ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
CID 23660222
ethyl (1Z,3Z,5Z,7Z)-2-aminocycloocta-1,3,5,7-tetraene-1-carboxylate
CID 143685503
ethyl cyclopenta[c]pyrrole-3-carboxylate;hydrochloride
CID 141442153
2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid
CID 117272902
6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one
CID 141088837

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate (CID 71650539) is ethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate is CCOC(=O)C1=NC(=O)C2C=CC=CC2=C1O.
What is the InChIKey of ethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate?
The InChIKey is CEJOOGHDFSUBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-17-12(16)9-10(14)7-5-3-4-6-8(7)11(15)13-9/h3-6,8,14H,2H2,1H3.
What are the key properties of ethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate?
ethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate is sourced from PubChem (CID 71650539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).