ethyl 3-(3-chlorophenyl)-2-cyanopropanoate

C12H12ClNO2 — CID 15946426

IUPACethyl 3-(3-chlorophenyl)-2-cyanopropanoate
SMILESCCOC(=O)C(C#N)Cc1cccc(Cl)c1
InChIInChI=1S/C12H12ClNO2/c1-2-16-12(15)10(8-14)6-9-4-3-5-11(13)7-9/h3-5,7,10H,2,6H2,1H3
InChIKeyINYUZWQWRNONNH-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.59
Rot. Bonds4

About ethyl 3-(3-chlorophenyl)-2-cyanopropanoate

ethyl 3-(3-chlorophenyl)-2-cyanopropanoate (PubChem CID 15946426) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is ethyl 3-(3-chlorophenyl)-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl 3-(3-chlorophenyl)-2-cyanopropanoate
PubChem CID15946426
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Nameethyl 3-(3-chlorophenyl)-2-cyanopropanoate
SMILESCCOC(=O)C(C#N)Cc1cccc(Cl)c1
InChIInChI=1S/C12H12ClNO2/c1-2-16-12(15)10(8-14)6-9-4-3-5-11(13)7-9/h3-5,7,10H,2,6H2,1H3
InChIKeyINYUZWQWRNONNH-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chlorophenyl)-2-cyano-N,N-dipropylpropanamide
CID 82139574
(3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile
CID 40578635
ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate
CID 82350262
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442
ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate
CID 106865462
ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate
CID 3364637
methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 46900288
3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
methyl 2-bromo-3-(3-chlorophenyl)propanoate
CID 43826387
2-(3-chlorobenzoyl)pentanenitrile
CID 79405586

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chlorophenyl)-2-cyanopropanoate?
The IUPAC name of ethyl 3-(3-chlorophenyl)-2-cyanopropanoate (CID 15946426) is ethyl 3-(3-chlorophenyl)-2-cyanopropanoate.
What is the SMILES notation for ethyl 3-(3-chlorophenyl)-2-cyanopropanoate?
The canonical SMILES for ethyl 3-(3-chlorophenyl)-2-cyanopropanoate is CCOC(=O)C(C#N)Cc1cccc(Cl)c1.
What is the InChIKey of ethyl 3-(3-chlorophenyl)-2-cyanopropanoate?
The InChIKey is INYUZWQWRNONNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-2-16-12(15)10(8-14)6-9-4-3-5-11(13)7-9/h3-5,7,10H,2,6H2,1H3.
What are the key properties of ethyl 3-(3-chlorophenyl)-2-cyanopropanoate?
ethyl 3-(3-chlorophenyl)-2-cyanopropanoate has a molecular weight of 237.69 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chlorophenyl)-2-cyanopropanoate is sourced from PubChem (CID 15946426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).