methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate

C10H7Cl2NO2 — CID 170470553

IUPACmethyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C10H7Cl2NO2/c1-15-10(14)4-2-3-7-5-8(11)13-9(12)6-7/h5-6H,4H2,1H3
InChIKeyZUSHGWNZLICVKY-UHFFFAOYSA-N
MW244.08 g/mol
LogP2.30
Rot. Bonds1

About methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate

methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate (PubChem CID 170470553) has the molecular formula C10H7Cl2NO2 and a molecular weight of 244.08 g/mol. Its IUPAC name is methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
PubChem CID170470553
Molecular FormulaC10H7Cl2NO2
Molecular Weight244.08 g/mol
Exact Mass242.99
IUPAC Namemethyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C10H7Cl2NO2/c1-15-10(14)4-2-3-7-5-8(11)13-9(12)6-7/h5-6H,4H2,1H3
InChIKeyZUSHGWNZLICVKY-UHFFFAOYSA-N
XLogP2.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 52.30
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

methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170469162
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-quinolin-3-ylbut-3-ynoate
CID 170469663
methyl 4-(6-chloropyridazin-3-yl)but-3-ynoate
CID 170470500
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559
methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate
CID 170469653
methyl 4-[4-(chloromethyl)-3-fluorophenyl]but-3-ynoate
CID 170469299
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040
5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170469537
methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
CID 170469149
methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate
CID 170470523

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate?
The IUPAC name of methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate (CID 170470553) is methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate?
The canonical SMILES for methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate is COC(=O)CC#Cc1cc(Cl)nc(Cl)c1.
What is the InChIKey of methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate?
The InChIKey is ZUSHGWNZLICVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO2/c1-15-10(14)4-2-3-7-5-8(11)13-9(12)6-7/h5-6H,4H2,1H3.
What are the key properties of methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate?
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate has a molecular weight of 244.08 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate is sourced from PubChem (CID 170470553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).