methyl 4-chloro-8-fluorocinnoline-3-carboxylate

C10H6ClFN2O2 — CID 58974855

IUPACmethyl 4-chloro-8-fluorocinnoline-3-carboxylate
SMILESCOC(=O)c1nnc2c(F)cccc2c1Cl
InChIInChI=1S/C10H6ClFN2O2/c1-16-10(15)9-7(11)5-3-2-4-6(12)8(5)13-14-9/h2-4H,1H3
InChIKeyPPTLJCGOAIERDW-UHFFFAOYSA-N
MW240.62 g/mol
LogP2.21
Rot. Bonds1

About methyl 4-chloro-8-fluorocinnoline-3-carboxylate

methyl 4-chloro-8-fluorocinnoline-3-carboxylate (PubChem CID 58974855) has the molecular formula C10H6ClFN2O2 and a molecular weight of 240.62 g/mol. Its IUPAC name is methyl 4-chloro-8-fluorocinnoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-8-fluorocinnoline-3-carboxylate
PubChem CID58974855
Molecular FormulaC10H6ClFN2O2
Molecular Weight240.62 g/mol
Exact Mass240.01
IUPAC Namemethyl 4-chloro-8-fluorocinnoline-3-carboxylate
SMILESCOC(=O)c1nnc2c(F)cccc2c1Cl
InChIInChI=1S/C10H6ClFN2O2/c1-16-10(15)9-7(11)5-3-2-4-6(12)8(5)13-14-9/h2-4H,1H3
InChIKeyPPTLJCGOAIERDW-UHFFFAOYSA-N
XLogP2.21
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.62
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-chloro-8-fluorocinnoline-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 4-chloro-8-fluorocinnoline-3-carboxylate?
The IUPAC name of methyl 4-chloro-8-fluorocinnoline-3-carboxylate (CID 58974855) is methyl 4-chloro-8-fluorocinnoline-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-8-fluorocinnoline-3-carboxylate?
The canonical SMILES for methyl 4-chloro-8-fluorocinnoline-3-carboxylate is COC(=O)c1nnc2c(F)cccc2c1Cl.
What is the InChIKey of methyl 4-chloro-8-fluorocinnoline-3-carboxylate?
The InChIKey is PPTLJCGOAIERDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN2O2/c1-16-10(15)9-7(11)5-3-2-4-6(12)8(5)13-14-9/h2-4H,1H3.
What are the key properties of methyl 4-chloro-8-fluorocinnoline-3-carboxylate?
methyl 4-chloro-8-fluorocinnoline-3-carboxylate has a molecular weight of 240.62 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-8-fluorocinnoline-3-carboxylate is sourced from PubChem (CID 58974855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).