propyl 3-chloro-6-propan-2-ylpyridine-2-carboxylate

C12H16ClNO2 — CID 166584066

IUPACpropyl 3-chloro-6-propan-2-ylpyridine-2-carboxylate
SMILESCCCOC(=O)c1nc(C(C)C)ccc1Cl
InChIInChI=1S/C12H16ClNO2/c1-4-7-16-12(15)11-9(13)5-6-10(14-11)8(2)3/h5-6,8H,4,7H2,1-3H3
InChIKeyDTVTYYYZLCCJLI-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.43
Rot. Bonds4

About propyl 3-chloro-6-propan-2-ylpyridine-2-carboxylate

propyl 3-chloro-6-propan-2-ylpyridine-2-carboxylate (PubChem CID 166584066) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is propyl 3-chloro-6-propan-2-ylpyridine-2-carboxylate.

Molecular Properties

Compound Namepropyl 3-chloro-6-propan-2-ylpyridine-2-carboxylate
PubChem CID166584066
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Namepropyl 3-chloro-6-propan-2-ylpyridine-2-carboxylate
SMILESCCCOC(=O)c1nc(C(C)C)ccc1Cl
InChIInChI=1S/C12H16ClNO2/c1-4-7-16-12(15)11-9(13)5-6-10(14-11)8(2)3/h5-6,8H,4,7H2,1-3H3
InChIKeyDTVTYYYZLCCJLI-UHFFFAOYSA-N
XLogP3.43
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze propyl 3-chloro-6-propan-2-ylpyridine-2-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 propyl 3-chloro-6-propan-2-ylpyridine-2-carboxylate?
The IUPAC name of propyl 3-chloro-6-propan-2-ylpyridine-2-carboxylate (CID 166584066) is propyl 3-chloro-6-propan-2-ylpyridine-2-carboxylate.
What is the SMILES notation for propyl 3-chloro-6-propan-2-ylpyridine-2-carboxylate?
The canonical SMILES for propyl 3-chloro-6-propan-2-ylpyridine-2-carboxylate is CCCOC(=O)c1nc(C(C)C)ccc1Cl.
What is the InChIKey of propyl 3-chloro-6-propan-2-ylpyridine-2-carboxylate?
The InChIKey is DTVTYYYZLCCJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-4-7-16-12(15)11-9(13)5-6-10(14-11)8(2)3/h5-6,8H,4,7H2,1-3H3.
What are the key properties of propyl 3-chloro-6-propan-2-ylpyridine-2-carboxylate?
propyl 3-chloro-6-propan-2-ylpyridine-2-carboxylate has a molecular weight of 241.72 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-chloro-6-propan-2-ylpyridine-2-carboxylate is sourced from PubChem (CID 166584066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).