methyl 2-(chloromethyl)pyridine-4-carboxylate

C8H8ClNO2 — CID 14625089

IUPACmethyl 2-(chloromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(CCl)c1
InChIInChI=1S/C8H8ClNO2/c1-12-8(11)6-2-3-10-7(4-6)5-9/h2-4H,5H2,1H3
InChIKeyHHNGBEJGNFNNDX-UHFFFAOYSA-N
MW185.61 g/mol
LogP1.61
Rot. Bonds2

About methyl 2-(chloromethyl)pyridine-4-carboxylate

methyl 2-(chloromethyl)pyridine-4-carboxylate (PubChem CID 14625089) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is methyl 2-(chloromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)pyridine-4-carboxylate
PubChem CID14625089
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Namemethyl 2-(chloromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(CCl)c1
InChIInChI=1S/C8H8ClNO2/c1-12-8(11)6-2-3-10-7(4-6)5-9/h2-4H,5H2,1H3
InChIKeyHHNGBEJGNFNNDX-UHFFFAOYSA-N
XLogP1.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 51.61
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

Ethyl isonicotinate
CID 15291
Diethyl 2,4-pyridinedicarboxylate
CID 170509
Methyl isonicotinate
CID 227085
Pyridinium, 1-ethyl-4-(methoxycarbonyl)-, iodide (1:1)
CID 70984
Methyl 2-(difluoromethyl)isonicotinate
CID 59536559
Ethyl 2-methylnicotinate
CID 74401
Methyl 6-methylnicotinate
CID 231548
4-(Methoxycarbonyl)pyridine 1-oxide
CID 236636
Dimethyl pyridine-2,4-dicarboxylate
CID 254545
Ethyl 2-chloroisonicotinate
CID 2762942
Butyl isonicotinate
CID 83769
Octadecyl isonicotinate
CID 517813

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(chloromethyl)pyridine-4-carboxylate (CID 14625089) is methyl 2-(chloromethyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(chloromethyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(chloromethyl)pyridine-4-carboxylate is COC(=O)c1ccnc(CCl)c1.
What is the InChIKey of methyl 2-(chloromethyl)pyridine-4-carboxylate?
The InChIKey is HHNGBEJGNFNNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-12-8(11)6-2-3-10-7(4-6)5-9/h2-4H,5H2,1H3.
What are the key properties of methyl 2-(chloromethyl)pyridine-4-carboxylate?
methyl 2-(chloromethyl)pyridine-4-carboxylate has a molecular weight of 185.61 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 14625089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).