methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate

C13H11NO2 — CID 170469513

IUPACmethyl 4-(2-cyano-4-methylphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(C)cc1C#N
InChIInChI=1S/C13H11NO2/c1-10-6-7-11(12(8-10)9-14)4-3-5-13(15)16-2/h6-8H,5H2,1-2H3
InChIKeyMCEPBCOZIPPDPL-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.78
Rot. Bonds1

About methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate

methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate (PubChem CID 170469513) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(2-cyano-4-methylphenyl)but-3-ynoate
PubChem CID170469513
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Namemethyl 4-(2-cyano-4-methylphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(C)cc1C#N
InChIInChI=1S/C13H11NO2/c1-10-6-7-11(12(8-10)9-14)4-3-5-13(15)16-2/h6-8H,5H2,1-2H3
InChIKeyMCEPBCOZIPPDPL-UHFFFAOYSA-N
XLogP1.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate
CID 170470091
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate
CID 170469940
methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470359
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559
methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate
CID 170468980
methyl 4-(4-cyano-3-nitrophenyl)but-3-ynoate
CID 170470088
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040
2-(4-bromobut-1-ynyl)-5-methylbenzonitrile
CID 170466130
methyl 2-(2-cyano-N,5-dimethylanilino)acetate
CID 62308388
3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469714
methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate
CID 170469862

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate?
The IUPAC name of methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate (CID 170469513) is methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate is COC(=O)CC#Cc1ccc(C)cc1C#N.
What is the InChIKey of methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate?
The InChIKey is MCEPBCOZIPPDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-10-6-7-11(12(8-10)9-14)4-3-5-13(15)16-2/h6-8H,5H2,1-2H3.
What are the key properties of methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate?
methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate has a molecular weight of 213.24 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate is sourced from PubChem (CID 170469513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).