2,3-dimethoxybenzonitrile

C9H9NO2 — CID 21862

IUPAC2,3-dimethoxybenzonitrile
SMILESCOc1cccc(C#N)c1OC
InChIInChI=1S/C9H9NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,1-2H3
InChIKeyLBXGBNHUNHWYRM-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.58
Rot. Bonds2

About 2,3-dimethoxybenzonitrile

2,3-dimethoxybenzonitrile (PubChem CID 21862) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 2,3-dimethoxybenzonitrile.

Molecular Properties

Compound Name2,3-dimethoxybenzonitrile
PubChem CID21862
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name2,3-dimethoxybenzonitrile
SMILESCOc1cccc(C#N)c1OC
InChIInChI=1S/C9H9NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,1-2H3
InChIKeyLBXGBNHUNHWYRM-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 2,3-dimethoxybenzonitrile?
The IUPAC name of 2,3-dimethoxybenzonitrile (CID 21862) is 2,3-dimethoxybenzonitrile.
What is the SMILES notation for 2,3-dimethoxybenzonitrile?
The canonical SMILES for 2,3-dimethoxybenzonitrile is COc1cccc(C#N)c1OC.
What is the InChIKey of 2,3-dimethoxybenzonitrile?
The InChIKey is LBXGBNHUNHWYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,1-2H3.
What are the key properties of 2,3-dimethoxybenzonitrile?
2,3-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 2,3-dimethoxybenzonitrile is sourced from PubChem (CID 21862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).