2-(dimethoxymethyl)benzonitrile

C10H11NO2 — CID 11137671

IUPAC2-(dimethoxymethyl)benzonitrile
SMILESCOC(OC)c1ccccc1C#N
InChIInChI=1S/C10H11NO2/c1-12-10(13-2)9-6-4-3-5-8(9)7-11/h3-6,10H,1-2H3
InChIKeyBQJZUNODPZEFDV-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.85
Rot. Bonds3

About 2-(dimethoxymethyl)benzonitrile

2-(dimethoxymethyl)benzonitrile (PubChem CID 11137671) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2-(dimethoxymethyl)benzonitrile.

Molecular Properties

Compound Name2-(dimethoxymethyl)benzonitrile
PubChem CID11137671
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name2-(dimethoxymethyl)benzonitrile
SMILESCOC(OC)c1ccccc1C#N
InChIInChI=1S/C10H11NO2/c1-12-10(13-2)9-6-4-3-5-8(9)7-11/h3-6,10H,1-2H3
InChIKeyBQJZUNODPZEFDV-UHFFFAOYSA-N
XLogP1.85
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethoxymethyl)benzonitrile?
The IUPAC name of 2-(dimethoxymethyl)benzonitrile (CID 11137671) is 2-(dimethoxymethyl)benzonitrile.
What is the SMILES notation for 2-(dimethoxymethyl)benzonitrile?
The canonical SMILES for 2-(dimethoxymethyl)benzonitrile is COC(OC)c1ccccc1C#N.
What is the InChIKey of 2-(dimethoxymethyl)benzonitrile?
The InChIKey is BQJZUNODPZEFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-12-10(13-2)9-6-4-3-5-8(9)7-11/h3-6,10H,1-2H3.
What are the key properties of 2-(dimethoxymethyl)benzonitrile?
2-(dimethoxymethyl)benzonitrile has a molecular weight of 177.20 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethoxymethyl)benzonitrile is sourced from PubChem (CID 11137671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).