COc1cc(C#N)cc(OC)c1
CAS: 19179-31-8
Name: 3,5-dimethoxybenzonitrile
SMILES: COc1cc(C#N)cc(OC)c1

Molecular Processing

Molecular formula
C9H9NO2
Molecular weight
163.18
Exact mass
163.0633
XLogP
1.58
TPSA
42.25
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
2
Heavy atoms
12
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
0.222
Molar refractivity
44.26

Supplementary Information

InChIKey: NVTHWSJNXVDIKR-UHFFFAOYSA-N
Synonyms
3,5-Dimethoxybenzonitrile19179-31-8BENZONITRILE, 3,5-DIMETHOXY-EINECS 242-858-08OJ1LY7B4LNSC 73710BRN 0776115NSC-737101-(Cyanomethyl)-3,5-dimethoxybenzeneDTXSID401727103-10-00-01449 (Beilstein Handbook Reference)RefChem:427518DTXCID0095201242-858-0MFCD000018043,5-dimethoxybenzenecarbonitrile3,5-Dimethoxy benzonitrileNSC73710Benzonitrile,5-dimethoxy-UNII-8OJ1LY7B4L3,5-dimethoxybenzo nitrileSCHEMBL202404SCHEMBL17158853,5-Dimethoxybenzonitrile, 99%SBB008557AKOS008969358CS-W001927FD31244FS-3228AC-16561
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