ethyl 2-(chloromethyl)pyridine-3-carboxylate

C9H10ClNO2 — CID 13170694

IUPACethyl 2-(chloromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1CCl
InChIInChI=1S/C9H10ClNO2/c1-2-13-9(12)7-4-3-5-11-8(7)6-10/h3-5H,2,6H2,1H3
InChIKeyPXJWOQNJCGKGAT-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.00
Rot. Bonds3

About ethyl 2-(chloromethyl)pyridine-3-carboxylate

ethyl 2-(chloromethyl)pyridine-3-carboxylate (PubChem CID 13170694) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)pyridine-3-carboxylate
PubChem CID13170694
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Nameethyl 2-(chloromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1CCl
InChIInChI=1S/C9H10ClNO2/c1-2-13-9(12)7-4-3-5-11-8(7)6-10/h3-5H,2,6H2,1H3
InChIKeyPXJWOQNJCGKGAT-UHFFFAOYSA-N
XLogP2.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.00
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

Methyl Nicotinate
CID 7151
Ethyl Nicotinate
CID 69188
Dipropyl isocinchomeronate
CID 8693
Benzyl Nicotinate
CID 7191
2-Butoxyethyl 3-pyridinecarboxylate
CID 14866
Nicametate
CID 71650
Hexyl nicotinate
CID 90202
Isopropyl nicotinate
CID 68379
Butyl nicotinate
CID 81353
(Tetrahydro-2-furanyl)methyl 3-pyridinecarboxylate
CID 6260
Myristyl Nicotinate
CID 531641
Octyl nicotinate
CID 96462

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(chloromethyl)pyridine-3-carboxylate (CID 13170694) is ethyl 2-(chloromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(chloromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(chloromethyl)pyridine-3-carboxylate is CCOC(=O)c1cccnc1CCl.
What is the InChIKey of ethyl 2-(chloromethyl)pyridine-3-carboxylate?
The InChIKey is PXJWOQNJCGKGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-2-13-9(12)7-4-3-5-11-8(7)6-10/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-(chloromethyl)pyridine-3-carboxylate?
ethyl 2-(chloromethyl)pyridine-3-carboxylate has a molecular weight of 199.64 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 13170694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).