4-bromo-2-methoxybenzonitrile

C8H6BrNO — CID 22346702

IUPAC4-bromo-2-methoxybenzonitrile
SMILESCOc1cc(Br)ccc1C#N
InChIInChI=1S/C8H6BrNO/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3
InChIKeyQRUOZMVYROKPOO-UHFFFAOYSA-N
MW212.05 g/mol
LogP2.33
Rot. Bonds1

About 4-bromo-2-methoxybenzonitrile

4-bromo-2-methoxybenzonitrile (PubChem CID 22346702) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is 4-bromo-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-bromo-2-methoxybenzonitrile
PubChem CID22346702
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name4-bromo-2-methoxybenzonitrile
SMILESCOc1cc(Br)ccc1C#N
InChIInChI=1S/C8H6BrNO/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3
InChIKeyQRUOZMVYROKPOO-UHFFFAOYSA-N
XLogP2.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxybenzonitrile?
The IUPAC name of 4-bromo-2-methoxybenzonitrile (CID 22346702) is 4-bromo-2-methoxybenzonitrile.
What is the SMILES notation for 4-bromo-2-methoxybenzonitrile?
The canonical SMILES for 4-bromo-2-methoxybenzonitrile is COc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-methoxybenzonitrile?
The InChIKey is QRUOZMVYROKPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3.
What are the key properties of 4-bromo-2-methoxybenzonitrile?
4-bromo-2-methoxybenzonitrile has a molecular weight of 212.05 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxybenzonitrile is sourced from PubChem (CID 22346702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).