3,5-dimethoxybenzonitrile

C9H9NO2 — CID 29482

IUPAC3,5-dimethoxybenzonitrile
SMILESCOc1cc(C#N)cc(OC)c1
InChIInChI=1S/C9H9NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,1-2H3
InChIKeyNVTHWSJNXVDIKR-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.58
Rot. Bonds2

About 3,5-dimethoxybenzonitrile

3,5-dimethoxybenzonitrile (PubChem CID 29482) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3,5-dimethoxybenzonitrile.

Molecular Properties

Compound Name3,5-dimethoxybenzonitrile
PubChem CID29482
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name3,5-dimethoxybenzonitrile
SMILESCOc1cc(C#N)cc(OC)c1
InChIInChI=1S/C9H9NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,1-2H3
InChIKeyNVTHWSJNXVDIKR-UHFFFAOYSA-N
XLogP1.58
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxybenzonitrile?
The IUPAC name of 3,5-dimethoxybenzonitrile (CID 29482) is 3,5-dimethoxybenzonitrile.
What is the SMILES notation for 3,5-dimethoxybenzonitrile?
The canonical SMILES for 3,5-dimethoxybenzonitrile is COc1cc(C#N)cc(OC)c1.
What is the InChIKey of 3,5-dimethoxybenzonitrile?
The InChIKey is NVTHWSJNXVDIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,1-2H3.
What are the key properties of 3,5-dimethoxybenzonitrile?
3,5-dimethoxybenzonitrile has a molecular weight of 163.18 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxybenzonitrile is sourced from PubChem (CID 29482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).