CC(=O)CC1=CC=C(C=C1)OCC#N
Name: 2-[4-(2-oxopropyl)phenoxy]acetonitrile
SMILES: CC(=O)CC1=CC=C(C=C1)OCC#N

Molecular Processing

Molecular formula
C11H11NO2
Molecular weight
189.21
Exact mass
189.079
XLogP
1.72
TPSA
50.09
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
4
Heavy atoms
14
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.273
Molar refractivity
51.94

Supplementary Information

InChIKey: JPCZSJXQYPMUEI-UHFFFAOYSA-N
Synonyme
4-acetonylphenoxyacetonitrileSCHEMBL9515149JPCZSJXQYPMUEI-UHFFFAOYSA-N
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