ethyl 2-cyano-3-methyliminobutanoate

C8H12N2O2 — CID 57021844

IUPACethyl 2-cyano-3-methyliminobutanoate
SMILESCCOC(=O)C(C#N)/C(C)=N/C
InChIInChI=1S/C8H12N2O2/c1-4-12-8(11)7(5-9)6(2)10-3/h7H,4H2,1-3H3/b10-6+
InChIKeyFTORONJANYCEAC-UXBLZVDNSA-N
MW168.20 g/mol
LogP0.78
Rot. Bonds3

About ethyl 2-cyano-3-methyliminobutanoate

ethyl 2-cyano-3-methyliminobutanoate (PubChem CID 57021844) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is ethyl 2-cyano-3-methyliminobutanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-methyliminobutanoate
PubChem CID57021844
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Nameethyl 2-cyano-3-methyliminobutanoate
SMILESCCOC(=O)C(C#N)/C(C)=N/C
InChIInChI=1S/C8H12N2O2/c1-4-12-8(11)7(5-9)6(2)10-3/h7H,4H2,1-3H3/b10-6+
InChIKeyFTORONJANYCEAC-UXBLZVDNSA-N
XLogP0.78
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-methyl-6-oxo-5-propan-2-yl-2H-1,4-oxazine-3-carbonitrile
CID 11286818
Ethyl 2,3-dicyano-3-iminopropanoate
CID 300595
Ethyl 2-methyl-3-methyliminobutanoate
CID 12399141
Ethyl 2-cyano-3-iminobutanoate
CID 53761181
3-Cyanobutyl 3-iminobutanoate
CID 53764785
2-Cyanoethyl 3-butyliminobutanoate
CID 53802201
2-Cyanoethyl 3-methyliminobutanoate
CID 53928374
2-Cyanoethyl 3-(2-methylpropylimino)butanoate
CID 54189827
Ethyl 2-cyano-3-(2-methylpropylimino)butanoate
CID 57218120
Ethyl 3-methyl-2-methyliminobutanoate
CID 123176701
Ethyl 3-(cyanomethylimino)butanoate
CID 123617364
ethyl 5-cyano-3,4-dihydro-2H-pyrrole-4-carboxylate
CID 11286667

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-methyliminobutanoate?
The IUPAC name of ethyl 2-cyano-3-methyliminobutanoate (CID 57021844) is ethyl 2-cyano-3-methyliminobutanoate.
What is the SMILES notation for ethyl 2-cyano-3-methyliminobutanoate?
The canonical SMILES for ethyl 2-cyano-3-methyliminobutanoate is CCOC(=O)C(C#N)/C(C)=N/C.
What is the InChIKey of ethyl 2-cyano-3-methyliminobutanoate?
The InChIKey is FTORONJANYCEAC-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-4-12-8(11)7(5-9)6(2)10-3/h7H,4H2,1-3H3/b10-6+.
What are the key properties of ethyl 2-cyano-3-methyliminobutanoate?
ethyl 2-cyano-3-methyliminobutanoate has a molecular weight of 168.20 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-methyliminobutanoate is sourced from PubChem (CID 57021844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).