methyl 2-chloropyridine-3-carboxylate

C7H6ClNO2 — CID 819931

IUPACmethyl 2-chloropyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Cl
InChIInChI=1S/C7H6ClNO2/c1-11-7(10)5-3-2-4-9-6(5)8/h2-4H,1H3
InChIKeyMYGAJZBZLONIBZ-UHFFFAOYSA-N
MW171.58 g/mol
LogP1.52
Rot. Bonds1

About methyl 2-chloropyridine-3-carboxylate

methyl 2-chloropyridine-3-carboxylate (PubChem CID 819931) has the molecular formula C7H6ClNO2 and a molecular weight of 171.58 g/mol. Its IUPAC name is methyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloropyridine-3-carboxylate
PubChem CID819931
Molecular FormulaC7H6ClNO2
Molecular Weight171.58 g/mol
Exact Mass171.01
IUPAC Namemethyl 2-chloropyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Cl
InChIInChI=1S/C7H6ClNO2/c1-11-7(10)5-3-2-4-9-6(5)8/h2-4H,1H3
InChIKeyMYGAJZBZLONIBZ-UHFFFAOYSA-N
XLogP1.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.58
LogP ≤ 51.52
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 methyl 2-chloropyridine-3-carboxylate?
The IUPAC name of methyl 2-chloropyridine-3-carboxylate (CID 819931) is methyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloropyridine-3-carboxylate is COC(=O)c1cccnc1Cl.
What is the InChIKey of methyl 2-chloropyridine-3-carboxylate?
The InChIKey is MYGAJZBZLONIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2/c1-11-7(10)5-3-2-4-9-6(5)8/h2-4H,1H3.
What are the key properties of methyl 2-chloropyridine-3-carboxylate?
methyl 2-chloropyridine-3-carboxylate has a molecular weight of 171.58 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 819931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).