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CAS 686-33-9 2-Butenoic acid, 2-cyano-, ethyl ester molecular structure lightbox
CAS RN: 686-33-9

2-Butenoic acid, 2-cyano-, ethyl ester

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686-33-9 / ethyl (E)-2-cyanobut-2-enoate

Ethyl 2-cyanocrotonate | ethyl 2-cyanobut-2-enoate | ethyl (E)-2-cyanobut-2-enoate

Standard CAS: 686-33-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
686-33-9
Multi CAS
Yes
Molecular Formula
C7H9NO2
Molecular Weight
139.150000
Exact Mass
139.063329
SMILES
CCOC(=O)C(=CC)C#N
InChI
InChI=1S/C7H9NO2/c1-3-6(5-8)7(9)10-4-2/h3H,4H2,1-2H3/b6-3+
InChIKey
WIUDWAAJQVNSOH-ZZXKWVIFSA-N
Synonyms
Ethyl 2-cyanocrotonate ethyl 2-cyanobut-2-enoate ethyl (E)-2-cyanobut-2-enoate 2-Butenoic acid, 2-cyano-, ethyl ester MFCD06210452

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
36
TPSA
50.09

LogP / Solubility

WLOGP
1.02
MLOGP
0.89
XLogP3
1.2
Consensus LogP
1.04
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.65
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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