propan-2-yl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate

C10H10ClF2NO2 — CID 158871285

IUPACpropan-2-yl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate
SMILESCc1c(F)c(F)nc(C(=O)OC(C)C)c1Cl
InChIInChI=1S/C10H10ClF2NO2/c1-4(2)16-10(15)8-6(11)5(3)7(12)9(13)14-8/h4H,1-3H3
InChIKeyNKKPBMIAZUDOPO-UHFFFAOYSA-N
MW249.64 g/mol
LogP2.89
Rot. Bonds2

About propan-2-yl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate

propan-2-yl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate (PubChem CID 158871285) has the molecular formula C10H10ClF2NO2 and a molecular weight of 249.64 g/mol. Its IUPAC name is propan-2-yl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate
PubChem CID158871285
Molecular FormulaC10H10ClF2NO2
Molecular Weight249.64 g/mol
Exact Mass249.04
IUPAC Namepropan-2-yl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate
SMILESCc1c(F)c(F)nc(C(=O)OC(C)C)c1Cl
InChIInChI=1S/C10H10ClF2NO2/c1-4(2)16-10(15)8-6(11)5(3)7(12)9(13)14-8/h4H,1-3H3
InChIKeyNKKPBMIAZUDOPO-UHFFFAOYSA-N
XLogP2.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.64
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate?
The IUPAC name of propan-2-yl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate (CID 158871285) is propan-2-yl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate is Cc1c(F)c(F)nc(C(=O)OC(C)C)c1Cl.
What is the InChIKey of propan-2-yl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate?
The InChIKey is NKKPBMIAZUDOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF2NO2/c1-4(2)16-10(15)8-6(11)5(3)7(12)9(13)14-8/h4H,1-3H3.
What are the key properties of propan-2-yl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate?
propan-2-yl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate has a molecular weight of 249.64 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate is sourced from PubChem (CID 158871285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).