ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate

C11H11Cl2NO2 — CID 170795863

IUPACethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(Cl)cnc1Cl
InChIInChI=1S/C11H11Cl2NO2/c1-2-16-10(15)5-3-4-8-6-9(12)7-14-11(8)13/h3-4,6-7H,2,5H2,1H3
InChIKeyCZJYGUATUNWCSC-UHFFFAOYSA-N
MW260.12 g/mol
LogP3.35
Rot. Bonds4

About ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate

ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate (PubChem CID 170795863) has the molecular formula C11H11Cl2NO2 and a molecular weight of 260.12 g/mol. Its IUPAC name is ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate
PubChem CID170795863
Molecular FormulaC11H11Cl2NO2
Molecular Weight260.12 g/mol
Exact Mass259.02
IUPAC Nameethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(Cl)cnc1Cl
InChIInChI=1S/C11H11Cl2NO2/c1-2-16-10(15)5-3-4-8-6-9(12)7-14-11(8)13/h3-4,6-7H,2,5H2,1H3
InChIKeyCZJYGUATUNWCSC-UHFFFAOYSA-N
XLogP3.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170796539
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate
CID 170796217
ethyl 4-(2-chloro-3-fluoro-4-pyridinyl)but-3-enoate
CID 170797201
ethyl 4-(6-fluoro-4-methyl-3-pyridinyl)but-3-enoate
CID 170795829
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid
CID 170796559
ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate
CID 170795714
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
ethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate
CID 170797174
ethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate
CID 170795536
ethyl 4-(2-chloro-5-methoxyphenyl)but-3-enoate
CID 170795987

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate?
The IUPAC name of ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate (CID 170795863) is ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate?
The canonical SMILES for ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate is CCOC(=O)CC=Cc1cc(Cl)cnc1Cl.
What is the InChIKey of ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate?
The InChIKey is CZJYGUATUNWCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO2/c1-2-16-10(15)5-3-4-8-6-9(12)7-14-11(8)13/h3-4,6-7H,2,5H2,1H3.
What are the key properties of ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate?
ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate has a molecular weight of 260.12 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate is sourced from PubChem (CID 170795863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).