3,4,5-trimethoxybenzonitrile

C10H11NO3 — CID 15892

IUPAC3,4,5-trimethoxybenzonitrile
SMILESCOc1cc(C#N)cc(OC)c1OC
InChIInChI=1S/C10H11NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,1-3H3
InChIKeyOSBQUSPVORCDCU-UHFFFAOYSA-N
MW193.20 g/mol
LogP1.58
Rot. Bonds3

About 3,4,5-trimethoxybenzonitrile

3,4,5-trimethoxybenzonitrile (PubChem CID 15892) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 3,4,5-trimethoxybenzonitrile.

Molecular Properties

Compound Name3,4,5-trimethoxybenzonitrile
PubChem CID15892
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name3,4,5-trimethoxybenzonitrile
SMILESCOc1cc(C#N)cc(OC)c1OC
InChIInChI=1S/C10H11NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,1-3H3
InChIKeyOSBQUSPVORCDCU-UHFFFAOYSA-N
XLogP1.58
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxybenzonitrile?
The IUPAC name of 3,4,5-trimethoxybenzonitrile (CID 15892) is 3,4,5-trimethoxybenzonitrile.
What is the SMILES notation for 3,4,5-trimethoxybenzonitrile?
The canonical SMILES for 3,4,5-trimethoxybenzonitrile is COc1cc(C#N)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxybenzonitrile?
The InChIKey is OSBQUSPVORCDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,1-3H3.
What are the key properties of 3,4,5-trimethoxybenzonitrile?
3,4,5-trimethoxybenzonitrile has a molecular weight of 193.20 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxybenzonitrile is sourced from PubChem (CID 15892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).