ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate

C11H10ClNO2 — CID 170470717

IUPACethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccnc(Cl)c1
InChIInChI=1S/C11H10ClNO2/c1-2-15-11(14)5-3-4-9-6-7-13-10(12)8-9/h6-8H,2,5H2,1H3
InChIKeyDPSCJXMFHGONNK-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.04
Rot. Bonds2

About ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate

ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate (PubChem CID 170470717) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
PubChem CID170470717
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Nameethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccnc(Cl)c1
InChIInChI=1S/C11H10ClNO2/c1-2-15-11(14)5-3-4-9-6-7-13-10(12)8-9/h6-8H,2,5H2,1H3
InChIKeyDPSCJXMFHGONNK-UHFFFAOYSA-N
XLogP2.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170470946
ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate
CID 170471261
ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate
CID 170472390
ethyl 4-(1H-indol-5-yl)but-3-ynoate
CID 170471402
ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
CID 170470774
3-(2-chloro-4-pyridinyl)prop-2-yn-1-ol
CID 169484666
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate
CID 170472287
ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
CID 170470682
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate?
The IUPAC name of ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate (CID 170470717) is ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate is CCOC(=O)CC#Cc1ccnc(Cl)c1.
What is the InChIKey of ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate?
The InChIKey is DPSCJXMFHGONNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-2-15-11(14)5-3-4-9-6-7-13-10(12)8-9/h6-8H,2,5H2,1H3.
What are the key properties of ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate?
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate has a molecular weight of 223.66 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate is sourced from PubChem (CID 170470717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).