ethyl 3-anilino-3-cyanopropanoate

C12H14N2O2 — CID 66432357

IUPACethyl 3-anilino-3-cyanopropanoate
SMILESCCOC(=O)CC(C#N)Nc1ccccc1
InChIInChI=1S/C12H14N2O2/c1-2-16-12(15)8-11(9-13)14-10-6-4-3-5-7-10/h3-7,11,14H,2,8H2,1H3
InChIKeyWZGZAHBCYWULJY-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.94
Rot. Bonds5

About ethyl 3-anilino-3-cyanopropanoate

ethyl 3-anilino-3-cyanopropanoate (PubChem CID 66432357) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is ethyl 3-anilino-3-cyanopropanoate.

Molecular Properties

Compound Nameethyl 3-anilino-3-cyanopropanoate
PubChem CID66432357
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nameethyl 3-anilino-3-cyanopropanoate
SMILESCCOC(=O)CC(C#N)Nc1ccccc1
InChIInChI=1S/C12H14N2O2/c1-2-16-12(15)8-11(9-13)14-10-6-4-3-5-7-10/h3-7,11,14H,2,8H2,1H3
InChIKeyWZGZAHBCYWULJY-UHFFFAOYSA-N
XLogP1.94
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-anilino-3-cyano-N,N-dimethylpropanamide
CID 66431052
ethyl (3S)-3-anilinopentanoate
CID 101375253
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
ethyl 3-anilinohexanoate
CID 10354056
ethyl 3-anilino-2-cyano-3-oxopropanoate
CID 15707517
diethyl 2-anilinopentanedioate
CID 138963632
ethyl 4-anilino-3-methyl-4-oxobutanoate
CID 10633516
ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
CID 86338761
ethyl 3-anilino-3-oxopropanoate
CID 3016808
3-cyano-N,N-diethyl-3-(3-methoxyanilino)propanamide
CID 66431284
diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate
CID 16753203
ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate
CID 101401342

Frequently Asked Questions

What is the IUPAC name of ethyl 3-anilino-3-cyanopropanoate?
The IUPAC name of ethyl 3-anilino-3-cyanopropanoate (CID 66432357) is ethyl 3-anilino-3-cyanopropanoate.
What is the SMILES notation for ethyl 3-anilino-3-cyanopropanoate?
The canonical SMILES for ethyl 3-anilino-3-cyanopropanoate is CCOC(=O)CC(C#N)Nc1ccccc1.
What is the InChIKey of ethyl 3-anilino-3-cyanopropanoate?
The InChIKey is WZGZAHBCYWULJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-16-12(15)8-11(9-13)14-10-6-4-3-5-7-10/h3-7,11,14H,2,8H2,1H3.
What are the key properties of ethyl 3-anilino-3-cyanopropanoate?
ethyl 3-anilino-3-cyanopropanoate has a molecular weight of 218.26 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-anilino-3-cyanopropanoate is sourced from PubChem (CID 66432357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).