ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate

C11H14ClNO2 — CID 59589379

IUPACethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(Cl)ccnc1C(C)C
InChIInChI=1S/C11H14ClNO2/c1-4-15-11(14)9-8(12)5-6-13-10(9)7(2)3/h5-7H,4H2,1-3H3
InChIKeyRDKUTUYRPMREGL-UHFFFAOYSA-N
MW227.69 g/mol
LogP3.04
Rot. Bonds3

About ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate

ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate (PubChem CID 59589379) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate
PubChem CID59589379
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Nameethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(Cl)ccnc1C(C)C
InChIInChI=1S/C11H14ClNO2/c1-4-15-11(14)9-8(12)5-6-13-10(9)7(2)3/h5-7H,4H2,1-3H3
InChIKeyRDKUTUYRPMREGL-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-chloro-2-formylpyridine-3-carboxylate
CID 86683157
diethyl 2-chloropyridine-3,4-dicarboxylate
CID 86639619
ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate
CID 129451473
ethyl 3,6-dichloro-2-hydroxybenzoate
CID 130788208
ethyl 2,6-dichloro-3-methylbenzoate
CID 130783153
ethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate
CID 86692264
ethyl 3-chloro-4-(difluoromethyl)pyridine-2-carboxylate
CID 133088342
ethyl 6-chloro-3-fluoro-2-methylbenzoate
CID 130921289
ethyl 2-(bromomethyl)-3,6-dichlorobenzoate
CID 86723724
ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate
CID 134668722
ethyl 2-(difluoromethyl)-3-methylpyridine-4-carboxylate
CID 134683429
ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate
CID 164894969

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate?
The IUPAC name of ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate (CID 59589379) is ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate is CCOC(=O)c1c(Cl)ccnc1C(C)C.
What is the InChIKey of ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate?
The InChIKey is RDKUTUYRPMREGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-4-15-11(14)9-8(12)5-6-13-10(9)7(2)3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate?
ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate has a molecular weight of 227.69 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 59589379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).