ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate

C10H10ClNO2 — CID 72747217

IUPACethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cncc(Cl)c1
InChIInChI=1S/C10H10ClNO2/c1-2-14-10(13)4-3-8-5-9(11)7-12-6-8/h3-7H,2H2,1H3
InChIKeyCOUUXNKIKYIQKI-UHFFFAOYSA-N
MW211.65 g/mol
LogP2.31
Rot. Bonds3

About ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate

ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate (PubChem CID 72747217) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate
PubChem CID72747217
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Nameethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cncc(Cl)c1
InChIInChI=1S/C10H10ClNO2/c1-2-14-10(13)4-3-8-5-9(11)7-12-6-8/h3-7H,2H2,1H3
InChIKeyCOUUXNKIKYIQKI-UHFFFAOYSA-N
XLogP2.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate
CID 134511046
ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 91491190
ethyl (E)-3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 86611645
ethyl 3-(6-fluoro-5-methyl-3-pyridinyl)prop-2-enoate
CID 169480130
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
CID 68764811
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
ethyl (E)-3-(6-amino-5-methoxy-3-pyridinyl)prop-2-enoate
CID 66961501
ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate
CID 125487609
ethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate
CID 67059309
ethyl 3-(1H-pyrazol-4-yl)prop-2-enoate
CID 123975493
ethyl 3-(1H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoate
CID 169480456

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate (CID 72747217) is ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate is CCOC(=O)C=Cc1cncc(Cl)c1.
What is the InChIKey of ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate?
The InChIKey is COUUXNKIKYIQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-2-14-10(13)4-3-8-5-9(11)7-12-6-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate?
ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate has a molecular weight of 211.65 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 72747217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).