propan-2-yl 2-chloro-6-ethyl-5-pyridin-3-ylpyridine-3-carboxylate

C16H17ClN2O2 — CID 23462985

IUPACpropan-2-yl 2-chloro-6-ethyl-5-pyridin-3-ylpyridine-3-carboxylate
SMILESCCc1nc(Cl)c(C(=O)OC(C)C)cc1-c1cccnc1
InChIInChI=1S/C16H17ClN2O2/c1-4-14-12(11-6-5-7-18-9-11)8-13(15(17)19-14)16(20)21-10(2)3/h5-10H,4H2,1-3H3
InChIKeyJZCZCSJUPKBVEK-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.92
Rot. Bonds4

About propan-2-yl 2-chloro-6-ethyl-5-pyridin-3-ylpyridine-3-carboxylate

propan-2-yl 2-chloro-6-ethyl-5-pyridin-3-ylpyridine-3-carboxylate (PubChem CID 23462985) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is propan-2-yl 2-chloro-6-ethyl-5-pyridin-3-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-6-ethyl-5-pyridin-3-ylpyridine-3-carboxylate
PubChem CID23462985
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Namepropan-2-yl 2-chloro-6-ethyl-5-pyridin-3-ylpyridine-3-carboxylate
SMILESCCc1nc(Cl)c(C(=O)OC(C)C)cc1-c1cccnc1
InChIInChI=1S/C16H17ClN2O2/c1-4-14-12(11-6-5-7-18-9-11)8-13(15(17)19-14)16(20)21-10(2)3/h5-10H,4H2,1-3H3
InChIKeyJZCZCSJUPKBVEK-UHFFFAOYSA-N
XLogP3.92
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-6-ethyl-5-pyridin-3-ylpyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-chloro-6-ethyl-5-pyridin-3-ylpyridine-3-carboxylate (CID 23462985) is propan-2-yl 2-chloro-6-ethyl-5-pyridin-3-ylpyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-chloro-6-ethyl-5-pyridin-3-ylpyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-chloro-6-ethyl-5-pyridin-3-ylpyridine-3-carboxylate is CCc1nc(Cl)c(C(=O)OC(C)C)cc1-c1cccnc1.
What is the InChIKey of propan-2-yl 2-chloro-6-ethyl-5-pyridin-3-ylpyridine-3-carboxylate?
The InChIKey is JZCZCSJUPKBVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-4-14-12(11-6-5-7-18-9-11)8-13(15(17)19-14)16(20)21-10(2)3/h5-10H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-chloro-6-ethyl-5-pyridin-3-ylpyridine-3-carboxylate?
propan-2-yl 2-chloro-6-ethyl-5-pyridin-3-ylpyridine-3-carboxylate has a molecular weight of 304.78 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-6-ethyl-5-pyridin-3-ylpyridine-3-carboxylate is sourced from PubChem (CID 23462985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).