ethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate

C17H17ClN2O2 — CID 166556510

IUPACethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate
SMILESCC.COC(=O)c1cc(C#N)ccc1-c1cc(C)nc(Cl)c1
InChIInChI=1S/C15H11ClN2O2.C2H6/c1-9-5-11(7-14(16)18-9)12-4-3-10(8-17)6-13(12)15(19)20-2;1-2/h3-7H,1-2H3;1-2H3
InChIKeyCSLMQNFJHSMOAX-UHFFFAOYSA-N
MW316.79 g/mol
LogP4.39
Rot. Bonds2

About ethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate

ethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate (PubChem CID 166556510) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is ethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate.

Molecular Properties

Compound Nameethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate
PubChem CID166556510
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Nameethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate
SMILESCC.COC(=O)c1cc(C#N)ccc1-c1cc(C)nc(Cl)c1
InChIInChI=1S/C15H11ClN2O2.C2H6/c1-9-5-11(7-14(16)18-9)12-4-3-10(8-17)6-13(12)15(19)20-2;1-2/h3-7H,1-2H3;1-2H3
InChIKeyCSLMQNFJHSMOAX-UHFFFAOYSA-N
XLogP4.39
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate 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 ethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate?
The IUPAC name of ethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate (CID 166556510) is ethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate.
What is the SMILES notation for ethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate?
The canonical SMILES for ethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate is CC.COC(=O)c1cc(C#N)ccc1-c1cc(C)nc(Cl)c1.
What is the InChIKey of ethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate?
The InChIKey is CSLMQNFJHSMOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2.C2H6/c1-9-5-11(7-14(16)18-9)12-4-3-10(8-17)6-13(12)15(19)20-2;1-2/h3-7H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate?
ethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate has a molecular weight of 316.79 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate is sourced from PubChem (CID 166556510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).