ethyl 1,3-dioxo-4H-isoquinoline-4-carboxylate

C12H11NO4 — CID 21490829

IUPACethyl 1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1C(=O)NC(=O)c2ccccc21
InChIInChI=1S/C12H11NO4/c1-2-17-12(16)9-7-5-3-4-6-8(7)10(14)13-11(9)15/h3-6,9H,2H2,1H3,(H,13,14,15)
InChIKeyBXPNANRVSCVMLO-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.60
Rot. Bonds2

About ethyl 1,3-dioxo-4H-isoquinoline-4-carboxylate

ethyl 1,3-dioxo-4H-isoquinoline-4-carboxylate (PubChem CID 21490829) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is ethyl 1,3-dioxo-4H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dioxo-4H-isoquinoline-4-carboxylate
PubChem CID21490829
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Nameethyl 1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1C(=O)NC(=O)c2ccccc21
InChIInChI=1S/C12H11NO4/c1-2-17-12(16)9-7-5-3-4-6-8(7)10(14)13-11(9)15/h3-6,9H,2H2,1H3,(H,13,14,15)
InChIKeyBXPNANRVSCVMLO-UHFFFAOYSA-N
XLogP0.60
TPSA72.47 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 ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dioxo-4H-isoquinoline-4-carboxylate?
The IUPAC name of ethyl 1,3-dioxo-4H-isoquinoline-4-carboxylate (CID 21490829) is ethyl 1,3-dioxo-4H-isoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 1,3-dioxo-4H-isoquinoline-4-carboxylate?
The canonical SMILES for ethyl 1,3-dioxo-4H-isoquinoline-4-carboxylate is CCOC(=O)C1C(=O)NC(=O)c2ccccc21.
What is the InChIKey of ethyl 1,3-dioxo-4H-isoquinoline-4-carboxylate?
The InChIKey is BXPNANRVSCVMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-17-12(16)9-7-5-3-4-6-8(7)10(14)13-11(9)15/h3-6,9H,2H2,1H3,(H,13,14,15).
What are the key properties of ethyl 1,3-dioxo-4H-isoquinoline-4-carboxylate?
ethyl 1,3-dioxo-4H-isoquinoline-4-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dioxo-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 21490829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).