ethyl 2-[8-(bromomethyl)-2-methylquinolin-7-yl]-2-oxoacetate

C15H14BrNO3 — CID 138741894

IUPACethyl 2-[8-(bromomethyl)-2-methylquinolin-7-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2ccc(C)nc2c1CBr
InChIInChI=1S/C15H14BrNO3/c1-3-20-15(19)14(18)11-7-6-10-5-4-9(2)17-13(10)12(11)8-16/h4-7H,3,8H2,1-2H3
InChIKeyLPRRIKBBEYYAIU-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.18
Rot. Bonds4

About ethyl 2-[8-(bromomethyl)-2-methylquinolin-7-yl]-2-oxoacetate

ethyl 2-[8-(bromomethyl)-2-methylquinolin-7-yl]-2-oxoacetate (PubChem CID 138741894) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is ethyl 2-[8-(bromomethyl)-2-methylquinolin-7-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[8-(bromomethyl)-2-methylquinolin-7-yl]-2-oxoacetate
PubChem CID138741894
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Nameethyl 2-[8-(bromomethyl)-2-methylquinolin-7-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2ccc(C)nc2c1CBr
InChIInChI=1S/C15H14BrNO3/c1-3-20-15(19)14(18)11-7-6-10-5-4-9(2)17-13(10)12(11)8-16/h4-7H,3,8H2,1-2H3
InChIKeyLPRRIKBBEYYAIU-UHFFFAOYSA-N
XLogP3.18
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(bromomethyl)-2-methylquinolin-7-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[8-(bromomethyl)-2-methylquinolin-7-yl]-2-oxoacetate (CID 138741894) is ethyl 2-[8-(bromomethyl)-2-methylquinolin-7-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[8-(bromomethyl)-2-methylquinolin-7-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[8-(bromomethyl)-2-methylquinolin-7-yl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc2ccc(C)nc2c1CBr.
What is the InChIKey of ethyl 2-[8-(bromomethyl)-2-methylquinolin-7-yl]-2-oxoacetate?
The InChIKey is LPRRIKBBEYYAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-3-20-15(19)14(18)11-7-6-10-5-4-9(2)17-13(10)12(11)8-16/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[8-(bromomethyl)-2-methylquinolin-7-yl]-2-oxoacetate?
ethyl 2-[8-(bromomethyl)-2-methylquinolin-7-yl]-2-oxoacetate has a molecular weight of 336.19 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-(bromomethyl)-2-methylquinolin-7-yl]-2-oxoacetate is sourced from PubChem (CID 138741894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).