ethyl 4-(3-cyanoprop-1-ynyl)benzoate

C13H11NO2 — CID 170475928

IUPACethyl 4-(3-cyanoprop-1-ynyl)benzoate
SMILESCCOC(=O)c1ccc(C#CCC#N)cc1
InChIInChI=1S/C13H11NO2/c1-2-16-13(15)12-8-6-11(7-9-12)5-3-4-10-14/h6-9H,2,4H2,1H3
InChIKeyNULAVYUYEDOGDA-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.13
Rot. Bonds2

About ethyl 4-(3-cyanoprop-1-ynyl)benzoate

ethyl 4-(3-cyanoprop-1-ynyl)benzoate (PubChem CID 170475928) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is ethyl 4-(3-cyanoprop-1-ynyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-cyanoprop-1-ynyl)benzoate
PubChem CID170475928
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Nameethyl 4-(3-cyanoprop-1-ynyl)benzoate
SMILESCCOC(=O)c1ccc(C#CCC#N)cc1
InChIInChI=1S/C13H11NO2/c1-2-16-13(15)12-8-6-11(7-9-12)5-3-4-10-14/h6-9H,2,4H2,1H3
InChIKeyNULAVYUYEDOGDA-UHFFFAOYSA-N
XLogP2.13
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(3-cyanoprop-1-ynyl)benzoate 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

ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
4-(3-cyanoprop-1-ynyl)benzamide
CID 170474912
4-(3-cyanoprop-1-ynyl)-N-methylbenzamide
CID 170475275
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
CID 132532578
ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate
CID 45378561
cyanomethyl 4-cyanobenzoate
CID 147259846
ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
CID 22104575
ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate
CID 11346338
ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate
CID 67947952
ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
CID 20689324

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyanoprop-1-ynyl)benzoate?
The IUPAC name of ethyl 4-(3-cyanoprop-1-ynyl)benzoate (CID 170475928) is ethyl 4-(3-cyanoprop-1-ynyl)benzoate.
What is the SMILES notation for ethyl 4-(3-cyanoprop-1-ynyl)benzoate?
The canonical SMILES for ethyl 4-(3-cyanoprop-1-ynyl)benzoate is CCOC(=O)c1ccc(C#CCC#N)cc1.
What is the InChIKey of ethyl 4-(3-cyanoprop-1-ynyl)benzoate?
The InChIKey is NULAVYUYEDOGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-2-16-13(15)12-8-6-11(7-9-12)5-3-4-10-14/h6-9H,2,4H2,1H3.
What are the key properties of ethyl 4-(3-cyanoprop-1-ynyl)benzoate?
ethyl 4-(3-cyanoprop-1-ynyl)benzoate has a molecular weight of 213.24 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyanoprop-1-ynyl)benzoate is sourced from PubChem (CID 170475928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).