ethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate

C19H19Cl3N2O4 — CID 175912460

IUPACethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C2CC2)nc1Cl.CCOC(=O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C11H12ClNO2.C8H7Cl2NO2/c1-2-15-11(14)8-5-6-9(7-3-4-7)13-10(8)12;1-2-13-8(12)5-3-4-6(9)11-7(5)10/h5-7H,2-4H2,1H3;3-4H,2H2,1H3
InChIKeyZVKQZAAWUUTONO-UHFFFAOYSA-N
MW445.73 g/mol
LogP5.35
Rot. Bonds5

About ethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate

ethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate (PubChem CID 175912460) has the molecular formula C19H19Cl3N2O4 and a molecular weight of 445.73 g/mol. Its IUPAC name is ethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate
PubChem CID175912460
Molecular FormulaC19H19Cl3N2O4
Molecular Weight445.73 g/mol
Exact Mass444.04
IUPAC Nameethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C2CC2)nc1Cl.CCOC(=O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C11H12ClNO2.C8H7Cl2NO2/c1-2-15-11(14)8-5-6-9(7-3-4-7)13-10(8)12;1-2-13-8(12)5-3-4-6(9)11-7(5)10/h5-7H,2-4H2,1H3;3-4H,2H2,1H3
InChIKeyZVKQZAAWUUTONO-UHFFFAOYSA-N
XLogP5.35
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.73
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-tert-butyl-6-cyclopropylpyridine-3-carboxylate
CID 116533815
(4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate
CID 106994582
ethyl 4-chloro-6-cyclopropylpyrimidine-2-carboxylate
CID 165398321
ethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate
CID 58485016
ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 19791830
3-(2-methoxyethoxy)propyl 2,6-dichloropyridine-3-carboxylate
CID 106994631
ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 106993639
ethyl 3-cyano-6-cyclopropylpyridine-2-carboxylate
CID 50853263
ethyl 3-chloro-2-cyclopropylpyridine-4-carboxylate
CID 71239170
ethyl 2,6-dichloro-3-hydroxypyridine-4-carboxylate
CID 122705836
diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate
CID 153378550
2-hydroxypropan-2-yl 2,6-dichloropyridine-3-carboxylate
CID 143641342

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate (CID 175912460) is ethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate is CCOC(=O)c1ccc(C2CC2)nc1Cl.CCOC(=O)c1ccc(Cl)nc1Cl.
What is the InChIKey of ethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate?
The InChIKey is ZVKQZAAWUUTONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2.C8H7Cl2NO2/c1-2-15-11(14)8-5-6-9(7-3-4-7)13-10(8)12;1-2-13-8(12)5-3-4-6(9)11-7(5)10/h5-7H,2-4H2,1H3;3-4H,2H2,1H3.
What are the key properties of ethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate?
ethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate has a molecular weight of 445.73 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 175912460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).