methyl 6-acetyloxyquinoline-2-carboxylate

C13H11NO4 — CID 90723488

IUPACmethyl 6-acetyloxyquinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cc(OC(C)=O)ccc2n1
InChIInChI=1S/C13H11NO4/c1-8(15)18-10-4-6-11-9(7-10)3-5-12(14-11)13(16)17-2/h3-7H,1-2H3
InChIKeyBLQMGEWMDUPUJP-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.95
Rot. Bonds2

About methyl 6-acetyloxyquinoline-2-carboxylate

methyl 6-acetyloxyquinoline-2-carboxylate (PubChem CID 90723488) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is methyl 6-acetyloxyquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyloxyquinoline-2-carboxylate
PubChem CID90723488
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Namemethyl 6-acetyloxyquinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cc(OC(C)=O)ccc2n1
InChIInChI=1S/C13H11NO4/c1-8(15)18-10-4-6-11-9(7-10)3-5-12(14-11)13(16)17-2/h3-7H,1-2H3
InChIKeyBLQMGEWMDUPUJP-UHFFFAOYSA-N
XLogP1.95
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyloxyquinoline-2-carboxylate?
The IUPAC name of methyl 6-acetyloxyquinoline-2-carboxylate (CID 90723488) is methyl 6-acetyloxyquinoline-2-carboxylate.
What is the SMILES notation for methyl 6-acetyloxyquinoline-2-carboxylate?
The canonical SMILES for methyl 6-acetyloxyquinoline-2-carboxylate is COC(=O)c1ccc2cc(OC(C)=O)ccc2n1.
What is the InChIKey of methyl 6-acetyloxyquinoline-2-carboxylate?
The InChIKey is BLQMGEWMDUPUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-8(15)18-10-4-6-11-9(7-10)3-5-12(14-11)13(16)17-2/h3-7H,1-2H3.
What are the key properties of methyl 6-acetyloxyquinoline-2-carboxylate?
methyl 6-acetyloxyquinoline-2-carboxylate has a molecular weight of 245.23 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyloxyquinoline-2-carboxylate is sourced from PubChem (CID 90723488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).