ethyl 1-oxo-8aH-isoquinoline-8-carboxylate

C12H11NO3 — CID 78158173

IUPACethyl 1-oxo-8aH-isoquinoline-8-carboxylate
SMILESCCOC(=O)C1=CC=CC2=CC=NC(=O)C21
InChIInChI=1S/C12H11NO3/c1-2-16-12(15)9-5-3-4-8-6-7-13-11(14)10(8)9/h3-7,10H,2H2,1H3
InChIKeyCZKKWYTXLKBYGR-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.20
Rot. Bonds2

About ethyl 1-oxo-8aH-isoquinoline-8-carboxylate

ethyl 1-oxo-8aH-isoquinoline-8-carboxylate (PubChem CID 78158173) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl 1-oxo-8aH-isoquinoline-8-carboxylate.

Molecular Properties

Compound Nameethyl 1-oxo-8aH-isoquinoline-8-carboxylate
PubChem CID78158173
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Nameethyl 1-oxo-8aH-isoquinoline-8-carboxylate
SMILESCCOC(=O)C1=CC=CC2=CC=NC(=O)C21
InChIInChI=1S/C12H11NO3/c1-2-16-12(15)9-5-3-4-8-6-7-13-11(14)10(8)9/h3-7,10H,2H2,1H3
InChIKeyCZKKWYTXLKBYGR-UHFFFAOYSA-N
XLogP1.20
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-oxo-8aH-isoquinoline-8-carboxylate
CID 74325916
methyl 4-oxo-4aH-quinazoline-5-carboxylate
CID 76026806
1-oxo-8aH-isoquinoline-8-carboxylic acid
CID 76845021
methyl 1-oxo-8aH-isoquinoline-8-carboxylate
CID 76845782

Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxo-8aH-isoquinoline-8-carboxylate?
The IUPAC name of ethyl 1-oxo-8aH-isoquinoline-8-carboxylate (CID 78158173) is ethyl 1-oxo-8aH-isoquinoline-8-carboxylate.
What is the SMILES notation for ethyl 1-oxo-8aH-isoquinoline-8-carboxylate?
The canonical SMILES for ethyl 1-oxo-8aH-isoquinoline-8-carboxylate is CCOC(=O)C1=CC=CC2=CC=NC(=O)C21.
What is the InChIKey of ethyl 1-oxo-8aH-isoquinoline-8-carboxylate?
The InChIKey is CZKKWYTXLKBYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-16-12(15)9-5-3-4-8-6-7-13-11(14)10(8)9/h3-7,10H,2H2,1H3.
What are the key properties of ethyl 1-oxo-8aH-isoquinoline-8-carboxylate?
ethyl 1-oxo-8aH-isoquinoline-8-carboxylate has a molecular weight of 217.22 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxo-8aH-isoquinoline-8-carboxylate is sourced from PubChem (CID 78158173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).