(1-cyanoindolizin-2-yl)methyl 5-chloro-2-fluorobenzoate

C17H10ClFN2O2 — CID 16617612

IUPAC(1-cyanoindolizin-2-yl)methyl 5-chloro-2-fluorobenzoate
SMILESN#Cc1c(COC(=O)c2cc(Cl)ccc2F)cn2ccccc12
InChIInChI=1S/C17H10ClFN2O2/c18-12-4-5-15(19)13(7-12)17(22)23-10-11-9-21-6-2-1-3-16(21)14(11)8-20/h1-7,9H,10H2
InChIKeyQSRLVYKIVBMMCH-UHFFFAOYSA-N
MW328.73 g/mol
LogP3.96
Rot. Bonds3

About (1-cyanoindolizin-2-yl)methyl 5-chloro-2-fluorobenzoate

(1-cyanoindolizin-2-yl)methyl 5-chloro-2-fluorobenzoate (PubChem CID 16617612) has the molecular formula C17H10ClFN2O2 and a molecular weight of 328.73 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 5-chloro-2-fluorobenzoate
PubChem CID16617612
Molecular FormulaC17H10ClFN2O2
Molecular Weight328.73 g/mol
Exact Mass328.04
IUPAC Name(1-cyanoindolizin-2-yl)methyl 5-chloro-2-fluorobenzoate
SMILESN#Cc1c(COC(=O)c2cc(Cl)ccc2F)cn2ccccc12
InChIInChI=1S/C17H10ClFN2O2/c18-12-4-5-15(19)13(7-12)17(22)23-10-11-9-21-6-2-1-3-16(21)14(11)8-20/h1-7,9H,10H2
InChIKeyQSRLVYKIVBMMCH-UHFFFAOYSA-N
XLogP3.96
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-cyanoindolizin-2-yl)methyl 5-chloro-2-fluorobenzoate 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 (1-cyanoindolizin-2-yl)methyl 5-chloro-2-fluorobenzoate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 5-chloro-2-fluorobenzoate (CID 16617612) is (1-cyanoindolizin-2-yl)methyl 5-chloro-2-fluorobenzoate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 5-chloro-2-fluorobenzoate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 5-chloro-2-fluorobenzoate is N#Cc1c(COC(=O)c2cc(Cl)ccc2F)cn2ccccc12.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 5-chloro-2-fluorobenzoate?
The InChIKey is QSRLVYKIVBMMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O2/c18-12-4-5-15(19)13(7-12)17(22)23-10-11-9-21-6-2-1-3-16(21)14(11)8-20/h1-7,9H,10H2.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 5-chloro-2-fluorobenzoate?
(1-cyanoindolizin-2-yl)methyl 5-chloro-2-fluorobenzoate has a molecular weight of 328.73 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 16617612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).