ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate

C13H15Cl2NO2 — CID 102639223

IUPACethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate
SMILESC=CC(C)(Cc1cnc(Cl)cc1Cl)C(=O)OCC
InChIInChI=1S/C13H15Cl2NO2/c1-4-13(3,12(17)18-5-2)7-9-8-16-11(15)6-10(9)14/h4,6,8H,1,5,7H2,2-3H3
InChIKeyLTQVRYPWOUBAFF-UHFFFAOYSA-N
MW288.17 g/mol
LogP3.69
Rot. Bonds5

About ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate

ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate (PubChem CID 102639223) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate
PubChem CID102639223
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Nameethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate
SMILESC=CC(C)(Cc1cnc(Cl)cc1Cl)C(=O)OCC
InChIInChI=1S/C13H15Cl2NO2/c1-4-13(3,12(17)18-5-2)7-9-8-16-11(15)6-10(9)14/h4,6,8H,1,5,7H2,2-3H3
InChIKeyLTQVRYPWOUBAFF-UHFFFAOYSA-N
XLogP3.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 10329907
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CID 10329646
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CID 16190892
Ethyl 2-(6-chloropyridin-3-yl)-2,2-difluoroacetate
CID 102458361
Ethyl 4-(4-chlorobenzyl)-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylate
CID 16190628
4-(2-chloro-4-pyridinyl)-3-(4-methylphenyl)-2H-furan-5-one
CID 118721988
3-Pyridinepropanol, 3-acetate
CID 170056
3-(6-Chloropyridin-3-yl)propanoic acid
CID 14071568
Ethyl 3-(2-chloropyridin-3-yl)-3-oxopropanoate
CID 18331317
Methyl 2-(2-chloropyridin-3-yl)acetate
CID 19771888
2-Amino-3-(6-chloropyridin-3-yl)propanoic acid
CID 22326365
Ethyl 3-(2-chloropyridin-3-yl)propanoate
CID 23157117

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate?
The IUPAC name of ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate (CID 102639223) is ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate.
What is the SMILES notation for ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate?
The canonical SMILES for ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate is C=CC(C)(Cc1cnc(Cl)cc1Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate?
The InChIKey is LTQVRYPWOUBAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-4-13(3,12(17)18-5-2)7-9-8-16-11(15)6-10(9)14/h4,6,8H,1,5,7H2,2-3H3.
What are the key properties of ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate?
ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate has a molecular weight of 288.17 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate is sourced from PubChem (CID 102639223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).