methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate

C11H10ClNO2 — CID 170469162

IUPACmethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cnc(Cl)cc1C
InChIInChI=1S/C11H10ClNO2/c1-8-6-10(12)13-7-9(8)4-3-5-11(14)15-2/h6-7H,5H2,1-2H3
InChIKeyZWGRQTGIXRVWLM-UHFFFAOYSA-N
MW223.66 g/mol
LogP1.96
Rot. Bonds1

About methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate

methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate (PubChem CID 170469162) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
PubChem CID170469162
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Namemethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cnc(Cl)cc1C
InChIInChI=1S/C11H10ClNO2/c1-8-6-10(12)13-7-9(8)4-3-5-11(14)15-2/h6-7H,5H2,1-2H3
InChIKeyZWGRQTGIXRVWLM-UHFFFAOYSA-N
XLogP1.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 51.96
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
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553
methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate
CID 170468980
methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
CID 170469149
methyl 2-(2-chloro-5-cyano-4-pyridinyl)acetate
CID 131074208
methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate
CID 170470523
methyl 4-(6-chloropyridazin-3-yl)but-3-ynoate
CID 170470500
methyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate
CID 170469442
3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469714
methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate
CID 170469449
methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
CID 170469707
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate?
The IUPAC name of methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate (CID 170469162) is methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate?
The canonical SMILES for methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate is COC(=O)CC#Cc1cnc(Cl)cc1C.
What is the InChIKey of methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate?
The InChIKey is ZWGRQTGIXRVWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-8-6-10(12)13-7-9(8)4-3-5-11(14)15-2/h6-7H,5H2,1-2H3.
What are the key properties of methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate?
methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate has a molecular weight of 223.66 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate is sourced from PubChem (CID 170469162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).