ethyl 2-chloro-4-methylquinoline-3-carboxylate

C13H12ClNO2 — CID 22987170

IUPACethyl 2-chloro-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc2ccccc2c1C
InChIInChI=1S/C13H12ClNO2/c1-3-17-13(16)11-8(2)9-6-4-5-7-10(9)15-12(11)14/h4-7H,3H2,1-2H3
InChIKeyZRGLNYFWXYUXFO-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.37
Rot. Bonds2

About ethyl 2-chloro-4-methylquinoline-3-carboxylate

ethyl 2-chloro-4-methylquinoline-3-carboxylate (PubChem CID 22987170) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is ethyl 2-chloro-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-methylquinoline-3-carboxylate
PubChem CID22987170
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Nameethyl 2-chloro-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc2ccccc2c1C
InChIInChI=1S/C13H12ClNO2/c1-3-17-13(16)11-8(2)9-6-4-5-7-10(9)15-12(11)14/h4-7H,3H2,1-2H3
InChIKeyZRGLNYFWXYUXFO-UHFFFAOYSA-N
XLogP3.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-chloro-4-methylquinoline-3-carboxylate (CID 22987170) is ethyl 2-chloro-4-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-methylquinoline-3-carboxylate is CCOC(=O)c1c(Cl)nc2ccccc2c1C.
What is the InChIKey of ethyl 2-chloro-4-methylquinoline-3-carboxylate?
The InChIKey is ZRGLNYFWXYUXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-3-17-13(16)11-8(2)9-6-4-5-7-10(9)15-12(11)14/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-chloro-4-methylquinoline-3-carboxylate?
ethyl 2-chloro-4-methylquinoline-3-carboxylate has a molecular weight of 249.70 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 22987170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).