propan-2-yl 6-chloro-3-methylpyridine-2-carboxylate

C10H12ClNO2 — CID 155594307

IUPACpropan-2-yl 6-chloro-3-methylpyridine-2-carboxylate
SMILESCc1ccc(Cl)nc1C(=O)OC(C)C
InChIInChI=1S/C10H12ClNO2/c1-6(2)14-10(13)9-7(3)4-5-8(11)12-9/h4-6H,1-3H3
InChIKeyADAFWBUDTVISTD-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.61
Rot. Bonds2

About propan-2-yl 6-chloro-3-methylpyridine-2-carboxylate

propan-2-yl 6-chloro-3-methylpyridine-2-carboxylate (PubChem CID 155594307) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is propan-2-yl 6-chloro-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-chloro-3-methylpyridine-2-carboxylate
PubChem CID155594307
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Namepropan-2-yl 6-chloro-3-methylpyridine-2-carboxylate
SMILESCc1ccc(Cl)nc1C(=O)OC(C)C
InChIInChI=1S/C10H12ClNO2/c1-6(2)14-10(13)9-7(3)4-5-8(11)12-9/h4-6H,1-3H3
InChIKeyADAFWBUDTVISTD-UHFFFAOYSA-N
XLogP2.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.61
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 6-chloro-3-methylpyridine-2-carboxylate?
The IUPAC name of propan-2-yl 6-chloro-3-methylpyridine-2-carboxylate (CID 155594307) is propan-2-yl 6-chloro-3-methylpyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 6-chloro-3-methylpyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 6-chloro-3-methylpyridine-2-carboxylate is Cc1ccc(Cl)nc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 6-chloro-3-methylpyridine-2-carboxylate?
The InChIKey is ADAFWBUDTVISTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-6(2)14-10(13)9-7(3)4-5-8(11)12-9/h4-6H,1-3H3.
What are the key properties of propan-2-yl 6-chloro-3-methylpyridine-2-carboxylate?
propan-2-yl 6-chloro-3-methylpyridine-2-carboxylate has a molecular weight of 213.66 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-chloro-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 155594307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).