methyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate

C13H11NO4 — CID 155388733

IUPACmethyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate
SMILESCOC(=O)Cn1cc(C=O)c(=O)c2ccccc21
InChIInChI=1S/C13H11NO4/c1-18-12(16)7-14-6-9(8-15)13(17)10-4-2-3-5-11(10)14/h2-6,8H,7H2,1H3
InChIKeyPRZFUJZFYDEEEC-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.99
Rot. Bonds3

About methyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate

methyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate (PubChem CID 155388733) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is methyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate
PubChem CID155388733
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Namemethyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate
SMILESCOC(=O)Cn1cc(C=O)c(=O)c2ccccc21
InChIInChI=1S/C13H11NO4/c1-18-12(16)7-14-6-9(8-15)13(17)10-4-2-3-5-11(10)14/h2-6,8H,7H2,1H3
InChIKeyPRZFUJZFYDEEEC-UHFFFAOYSA-N
XLogP0.99
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate?
The IUPAC name of methyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate (CID 155388733) is methyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate?
The canonical SMILES for methyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate is COC(=O)Cn1cc(C=O)c(=O)c2ccccc21.
What is the InChIKey of methyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate?
The InChIKey is PRZFUJZFYDEEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-18-12(16)7-14-6-9(8-15)13(17)10-4-2-3-5-11(10)14/h2-6,8H,7H2,1H3.
What are the key properties of methyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate?
methyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate has a molecular weight of 245.23 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate is sourced from PubChem (CID 155388733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).