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

C12H12ClNO2 — CID 170470946

IUPACethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cnc(Cl)cc1C
InChIInChI=1S/C12H12ClNO2/c1-3-16-12(15)6-4-5-10-8-14-11(13)7-9(10)2/h7-8H,3,6H2,1-2H3
InChIKeyLPHJTWSSMPDAEC-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.35
Rot. Bonds2

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

ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate (PubChem CID 170470946) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
PubChem CID170470946
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Nameethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cnc(Cl)cc1C
InChIInChI=1S/C12H12ClNO2/c1-3-16-12(15)6-4-5-10-8-14-11(13)7-9(10)2/h7-8H,3,6H2,1-2H3
InChIKeyLPHJTWSSMPDAEC-UHFFFAOYSA-N
XLogP2.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.35
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
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate
CID 170472287
6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170471610
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate
CID 170471038
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate
CID 170472390
ethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate
CID 170470880
ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate
CID 170472311
ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate
CID 170471303
ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471614

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate?
The IUPAC name of ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate (CID 170470946) is ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate is CCOC(=O)CC#Cc1cnc(Cl)cc1C.
What is the InChIKey of ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate?
The InChIKey is LPHJTWSSMPDAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-3-16-12(15)6-4-5-10-8-14-11(13)7-9(10)2/h7-8H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate?
ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate has a molecular weight of 237.69 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate is sourced from PubChem (CID 170470946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).