ethyl 4,4-dicyano-3-(furan-2-yl)butanoate

C12H12N2O3 — CID 11020747

IUPACethyl 4,4-dicyano-3-(furan-2-yl)butanoate
SMILESCCOC(=O)CC(c1ccco1)C(C#N)C#N
InChIInChI=1S/C12H12N2O3/c1-2-16-12(15)6-10(9(7-13)8-14)11-4-3-5-17-11/h3-5,9-10H,2,6H2,1H3
InChIKeyKSAISRPGQWHQKU-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.98
Rot. Bonds5

About ethyl 4,4-dicyano-3-(furan-2-yl)butanoate

ethyl 4,4-dicyano-3-(furan-2-yl)butanoate (PubChem CID 11020747) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is ethyl 4,4-dicyano-3-(furan-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4,4-dicyano-3-(furan-2-yl)butanoate
PubChem CID11020747
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Nameethyl 4,4-dicyano-3-(furan-2-yl)butanoate
SMILESCCOC(=O)CC(c1ccco1)C(C#N)C#N
InChIInChI=1S/C12H12N2O3/c1-2-16-12(15)6-10(9(7-13)8-14)11-4-3-5-17-11/h3-5,9-10H,2,6H2,1H3
InChIKeyKSAISRPGQWHQKU-UHFFFAOYSA-N
XLogP1.98
TPSA87.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate
CID 12966059
ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate
CID 81399972
ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate
CID 125473077
[3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate
CID 11299776
[(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate
CID 11379796
2-[(1R)-1-(furan-2-yl)-3-oxo-3-(2-oxopyrrolidin-1-yl)propyl]propanedinitrile
CID 11323212
ethyl 3-acetyloxy-3-(furan-2-yl)propanoate
CID 13173231
ethyl (3S)-3-(furan-2-yl)-3-(3-methoxyphenyl)propanoate
CID 132919286
ethyl 4-[1-(furan-2-yl)ethylamino]-3-hydroxybutanoate
CID 103238482
ethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate
CID 3152220
ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate
CID 134968543
N-[cyano(furan-2-yl)methyl]-N,3-dimethylbutanamide
CID 13075779

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dicyano-3-(furan-2-yl)butanoate?
The IUPAC name of ethyl 4,4-dicyano-3-(furan-2-yl)butanoate (CID 11020747) is ethyl 4,4-dicyano-3-(furan-2-yl)butanoate.
What is the SMILES notation for ethyl 4,4-dicyano-3-(furan-2-yl)butanoate?
The canonical SMILES for ethyl 4,4-dicyano-3-(furan-2-yl)butanoate is CCOC(=O)CC(c1ccco1)C(C#N)C#N.
What is the InChIKey of ethyl 4,4-dicyano-3-(furan-2-yl)butanoate?
The InChIKey is KSAISRPGQWHQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-16-12(15)6-10(9(7-13)8-14)11-4-3-5-17-11/h3-5,9-10H,2,6H2,1H3.
What are the key properties of ethyl 4,4-dicyano-3-(furan-2-yl)butanoate?
ethyl 4,4-dicyano-3-(furan-2-yl)butanoate has a molecular weight of 232.24 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dicyano-3-(furan-2-yl)butanoate is sourced from PubChem (CID 11020747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).