3-bromo-4-methoxybenzonitrile

C8H6BrNO — CID 736049

IUPAC3-bromo-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1Br
InChIInChI=1S/C8H6BrNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
InChIKeyQHWZMDRKTYTPEE-UHFFFAOYSA-N
MW212.05 g/mol
LogP2.33
Rot. Bonds1

About 3-bromo-4-methoxybenzonitrile

3-bromo-4-methoxybenzonitrile (PubChem CID 736049) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is 3-bromo-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-bromo-4-methoxybenzonitrile
PubChem CID736049
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name3-bromo-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1Br
InChIInChI=1S/C8H6BrNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
InChIKeyQHWZMDRKTYTPEE-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 3-bromo-4-methoxybenzonitrile?
The IUPAC name of 3-bromo-4-methoxybenzonitrile (CID 736049) is 3-bromo-4-methoxybenzonitrile.
What is the SMILES notation for 3-bromo-4-methoxybenzonitrile?
The canonical SMILES for 3-bromo-4-methoxybenzonitrile is COc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-methoxybenzonitrile?
The InChIKey is QHWZMDRKTYTPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3.
What are the key properties of 3-bromo-4-methoxybenzonitrile?
3-bromo-4-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 3-bromo-4-methoxybenzonitrile is sourced from PubChem (CID 736049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).