ethyl 6-(1-chloroethyl)-4-methylpyridine-3-carboxylate

C11H14ClNO2 — CID 175365234

IUPACethyl 6-(1-chloroethyl)-4-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C(C)Cl)cc1C
InChIInChI=1S/C11H14ClNO2/c1-4-15-11(14)9-6-13-10(8(3)12)5-7(9)2/h5-6,8H,4H2,1-3H3
InChIKeyCDERJEAEDPNWAV-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.87
Rot. Bonds3

About ethyl 6-(1-chloroethyl)-4-methylpyridine-3-carboxylate

ethyl 6-(1-chloroethyl)-4-methylpyridine-3-carboxylate (PubChem CID 175365234) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is ethyl 6-(1-chloroethyl)-4-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1-chloroethyl)-4-methylpyridine-3-carboxylate
PubChem CID175365234
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Nameethyl 6-(1-chloroethyl)-4-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C(C)Cl)cc1C
InChIInChI=1S/C11H14ClNO2/c1-4-15-11(14)9-6-13-10(8(3)12)5-7(9)2/h5-6,8H,4H2,1-3H3
InChIKeyCDERJEAEDPNWAV-UHFFFAOYSA-N
XLogP2.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.87
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 4-bromo-6-propan-2-ylpyridine-3-carboxylate
CID 172993527
ethyl 4-chloro-6-(difluoromethyl)pyridine-3-carboxylate
CID 133088345
ethyl 6-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 133091151
ethyl 6-(difluoromethyl)-4-methoxypyridine-3-carboxylate
CID 134682660
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
ethyl 6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 134658831
ethyl 5-propan-2-ylpyrazine-2-carboxylate
CID 59617996
diethyl 6-(4,5-dimethyl-2-pyridinyl)pyridine-3,4-dicarboxylate
CID 122232828
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate
CID 102973323
ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate
CID 134642958
ethyl 6-butan-2-ylpyridine-3-carboxylate
CID 143474264

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1-chloroethyl)-4-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-(1-chloroethyl)-4-methylpyridine-3-carboxylate (CID 175365234) is ethyl 6-(1-chloroethyl)-4-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(1-chloroethyl)-4-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(1-chloroethyl)-4-methylpyridine-3-carboxylate is CCOC(=O)c1cnc(C(C)Cl)cc1C.
What is the InChIKey of ethyl 6-(1-chloroethyl)-4-methylpyridine-3-carboxylate?
The InChIKey is CDERJEAEDPNWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-4-15-11(14)9-6-13-10(8(3)12)5-7(9)2/h5-6,8H,4H2,1-3H3.
What are the key properties of ethyl 6-(1-chloroethyl)-4-methylpyridine-3-carboxylate?
ethyl 6-(1-chloroethyl)-4-methylpyridine-3-carboxylate has a molecular weight of 227.69 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1-chloroethyl)-4-methylpyridine-3-carboxylate is sourced from PubChem (CID 175365234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).