methyl 1-chloro-7-fluoro-5-methylisoquinoline-3-carboxylate

C12H9ClFNO2 — CID 114517179

IUPACmethyl 1-chloro-7-fluoro-5-methylisoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(C)cc(F)cc2c(Cl)n1
InChIInChI=1S/C12H9ClFNO2/c1-6-3-7(14)4-9-8(6)5-10(12(16)17-2)15-11(9)13/h3-5H,1-2H3
InChIKeyORLZQZKFVREFTB-UHFFFAOYSA-N
MW253.66 g/mol
LogP3.12
Rot. Bonds1

About methyl 1-chloro-7-fluoro-5-methylisoquinoline-3-carboxylate

methyl 1-chloro-7-fluoro-5-methylisoquinoline-3-carboxylate (PubChem CID 114517179) has the molecular formula C12H9ClFNO2 and a molecular weight of 253.66 g/mol. Its IUPAC name is methyl 1-chloro-7-fluoro-5-methylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-chloro-7-fluoro-5-methylisoquinoline-3-carboxylate
PubChem CID114517179
Molecular FormulaC12H9ClFNO2
Molecular Weight253.66 g/mol
Exact Mass253.03
IUPAC Namemethyl 1-chloro-7-fluoro-5-methylisoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(C)cc(F)cc2c(Cl)n1
InChIInChI=1S/C12H9ClFNO2/c1-6-3-7(14)4-9-8(6)5-10(12(16)17-2)15-11(9)13/h3-5H,1-2H3
InChIKeyORLZQZKFVREFTB-UHFFFAOYSA-N
XLogP3.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.66
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-chloro-7-fluoro-5-methylisoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-chloro-7-fluoro-5-methylisoquinoline-3-carboxylate?
The IUPAC name of methyl 1-chloro-7-fluoro-5-methylisoquinoline-3-carboxylate (CID 114517179) is methyl 1-chloro-7-fluoro-5-methylisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-chloro-7-fluoro-5-methylisoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-chloro-7-fluoro-5-methylisoquinoline-3-carboxylate is COC(=O)c1cc2c(C)cc(F)cc2c(Cl)n1.
What is the InChIKey of methyl 1-chloro-7-fluoro-5-methylisoquinoline-3-carboxylate?
The InChIKey is ORLZQZKFVREFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2/c1-6-3-7(14)4-9-8(6)5-10(12(16)17-2)15-11(9)13/h3-5H,1-2H3.
What are the key properties of methyl 1-chloro-7-fluoro-5-methylisoquinoline-3-carboxylate?
methyl 1-chloro-7-fluoro-5-methylisoquinoline-3-carboxylate has a molecular weight of 253.66 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-chloro-7-fluoro-5-methylisoquinoline-3-carboxylate is sourced from PubChem (CID 114517179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).