3,5-dibromo-4-methoxybenzonitrile

C8H5Br2NO — CID 2743079

IUPAC3,5-dibromo-4-methoxybenzonitrile
SMILESCOc1c(Br)cc(C#N)cc1Br
InChIInChI=1S/C8H5Br2NO/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3H,1H3
InChIKeyBUGMOVRSBPGSOS-UHFFFAOYSA-N
MW290.94 g/mol
LogP3.09
Rot. Bonds1

About 3,5-dibromo-4-methoxybenzonitrile

3,5-dibromo-4-methoxybenzonitrile (PubChem CID 2743079) has the molecular formula C8H5Br2NO and a molecular weight of 290.94 g/mol. Its IUPAC name is 3,5-dibromo-4-methoxybenzonitrile.

Molecular Properties

Compound Name3,5-dibromo-4-methoxybenzonitrile
PubChem CID2743079
Molecular FormulaC8H5Br2NO
Molecular Weight290.94 g/mol
Exact Mass288.87
IUPAC Name3,5-dibromo-4-methoxybenzonitrile
SMILESCOc1c(Br)cc(C#N)cc1Br
InChIInChI=1S/C8H5Br2NO/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3H,1H3
InChIKeyBUGMOVRSBPGSOS-UHFFFAOYSA-N
XLogP3.09
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.94
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-methoxybenzonitrile?
The IUPAC name of 3,5-dibromo-4-methoxybenzonitrile (CID 2743079) is 3,5-dibromo-4-methoxybenzonitrile.
What is the SMILES notation for 3,5-dibromo-4-methoxybenzonitrile?
The canonical SMILES for 3,5-dibromo-4-methoxybenzonitrile is COc1c(Br)cc(C#N)cc1Br.
What is the InChIKey of 3,5-dibromo-4-methoxybenzonitrile?
The InChIKey is BUGMOVRSBPGSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2NO/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3H,1H3.
What are the key properties of 3,5-dibromo-4-methoxybenzonitrile?
3,5-dibromo-4-methoxybenzonitrile has a molecular weight of 290.94 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-methoxybenzonitrile is sourced from PubChem (CID 2743079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).