2-bromo-4,5-dimethoxybenzonitrile

C9H8BrNO2 — CID 4296227

IUPAC2-bromo-4,5-dimethoxybenzonitrile
SMILESCOc1cc(Br)c(C#N)cc1OC
InChIInChI=1S/C9H8BrNO2/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-4H,1-2H3
InChIKeyBCLBFUAPLHUFET-UHFFFAOYSA-N
MW242.07 g/mol
LogP2.34
Rot. Bonds2

About 2-bromo-4,5-dimethoxybenzonitrile

2-bromo-4,5-dimethoxybenzonitrile (PubChem CID 4296227) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 2-bromo-4,5-dimethoxybenzonitrile.

Molecular Properties

Compound Name2-bromo-4,5-dimethoxybenzonitrile
PubChem CID4296227
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name2-bromo-4,5-dimethoxybenzonitrile
SMILESCOc1cc(Br)c(C#N)cc1OC
InChIInChI=1S/C9H8BrNO2/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-4H,1-2H3
InChIKeyBCLBFUAPLHUFET-UHFFFAOYSA-N
XLogP2.34
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5-dimethoxybenzonitrile?
The IUPAC name of 2-bromo-4,5-dimethoxybenzonitrile (CID 4296227) is 2-bromo-4,5-dimethoxybenzonitrile.
What is the SMILES notation for 2-bromo-4,5-dimethoxybenzonitrile?
The canonical SMILES for 2-bromo-4,5-dimethoxybenzonitrile is COc1cc(Br)c(C#N)cc1OC.
What is the InChIKey of 2-bromo-4,5-dimethoxybenzonitrile?
The InChIKey is BCLBFUAPLHUFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-4H,1-2H3.
What are the key properties of 2-bromo-4,5-dimethoxybenzonitrile?
2-bromo-4,5-dimethoxybenzonitrile has a molecular weight of 242.07 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-dimethoxybenzonitrile is sourced from PubChem (CID 4296227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).