propan-2-yl 3-(chloromethyl)pyridine-2-carboxylate

C10H12ClNO2 — CID 133062818

IUPACpropan-2-yl 3-(chloromethyl)pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1ncccc1CCl
InChIInChI=1S/C10H12ClNO2/c1-7(2)14-10(13)9-8(6-11)4-3-5-12-9/h3-5,7H,6H2,1-2H3
InChIKeyHXQOWPRMUGSZFN-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.39
Rot. Bonds3

About propan-2-yl 3-(chloromethyl)pyridine-2-carboxylate

propan-2-yl 3-(chloromethyl)pyridine-2-carboxylate (PubChem CID 133062818) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is propan-2-yl 3-(chloromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(chloromethyl)pyridine-2-carboxylate
PubChem CID133062818
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Namepropan-2-yl 3-(chloromethyl)pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1ncccc1CCl
InChIInChI=1S/C10H12ClNO2/c1-7(2)14-10(13)9-8(6-11)4-3-5-12-9/h3-5,7H,6H2,1-2H3
InChIKeyHXQOWPRMUGSZFN-UHFFFAOYSA-N
XLogP2.39
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

dipropan-2-yl pyridine-2,3-dicarboxylate
CID 14745930
2-propan-2-yloxycarbonylpyridine-3-carboxylic acid
CID 20750066
propan-2-yl isoquinoline-1-carboxylate
CID 57319572
1-(3-ethyl-2-pyridinyl)-2-methylpropan-1-one
CID 82730826
propan-2-yl 5-hydroxyisoquinoline-1-carboxylate
CID 19897464
propan-2-yl 2-propan-2-yloxypyridine-3-carboxylate
CID 121229095
tert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate
CID 133061351
3-(chloromethyl)-2-(2-propan-2-yloxyethoxy)pyridine
CID 61268037
propan-2-yl 6-chloro-3-methylpyridine-2-carboxylate
CID 155594307
benzyl 3-(hydroxymethyl)pyridine-2-carboxylate
CID 145128484
propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55475285
3-(2-chloro-3-pyridinyl)-2-methylpropanoic acid
CID 139894647

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(chloromethyl)pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 3-(chloromethyl)pyridine-2-carboxylate (CID 133062818) is propan-2-yl 3-(chloromethyl)pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-(chloromethyl)pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 3-(chloromethyl)pyridine-2-carboxylate is CC(C)OC(=O)c1ncccc1CCl.
What is the InChIKey of propan-2-yl 3-(chloromethyl)pyridine-2-carboxylate?
The InChIKey is HXQOWPRMUGSZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)9-8(6-11)4-3-5-12-9/h3-5,7H,6H2,1-2H3.
What are the key properties of propan-2-yl 3-(chloromethyl)pyridine-2-carboxylate?
propan-2-yl 3-(chloromethyl)pyridine-2-carboxylate has a molecular weight of 213.66 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(chloromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 133062818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).