ethyl 3-(4-chlorophenyl)-3-cyanopropanoate

C12H12ClNO2 — CID 13074184

IUPACethyl 3-(4-chlorophenyl)-3-cyanopropanoate
SMILESCCOC(=O)CC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO2/c1-2-16-12(15)7-10(8-14)9-3-5-11(13)6-4-9/h3-6,10H,2,7H2,1H3
InChIKeyXEZYVIMQKOFWRH-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.90
Rot. Bonds4

About ethyl 3-(4-chlorophenyl)-3-cyanopropanoate

ethyl 3-(4-chlorophenyl)-3-cyanopropanoate (PubChem CID 13074184) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-3-cyanopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-3-cyanopropanoate
PubChem CID13074184
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Nameethyl 3-(4-chlorophenyl)-3-cyanopropanoate
SMILESCCOC(=O)CC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO2/c1-2-16-12(15)7-10(8-14)9-3-5-11(13)6-4-9/h3-6,10H,2,7H2,1H3
InChIKeyXEZYVIMQKOFWRH-UHFFFAOYSA-N
XLogP2.90
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate
CID 112508604
ethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate
CID 129386228
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
[(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate
CID 11310993
(2R,3R)-2-amino-3-(4-chlorophenyl)-5-ethoxy-5-oxopentanoic acid
CID 10827030
ethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate
CID 84748208
ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate
CID 154714131
cyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate
CID 178074574
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630
ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate
CID 129379357
ethyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propanoate
CID 81352239

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-3-cyanopropanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-3-cyanopropanoate (CID 13074184) is ethyl 3-(4-chlorophenyl)-3-cyanopropanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-3-cyanopropanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-3-cyanopropanoate is CCOC(=O)CC(C#N)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-3-cyanopropanoate?
The InChIKey is XEZYVIMQKOFWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-2-16-12(15)7-10(8-14)9-3-5-11(13)6-4-9/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-3-cyanopropanoate?
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate has a molecular weight of 237.69 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-3-cyanopropanoate is sourced from PubChem (CID 13074184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).