3,6-dibromo-2-methylbenzonitrile

C8H5Br2N — CID 171003305

IUPAC3,6-dibromo-2-methylbenzonitrile
SMILESCc1c(Br)ccc(Br)c1C#N
InChIInChI=1S/C8H5Br2N/c1-5-6(4-11)8(10)3-2-7(5)9/h2-3H,1H3
InChIKeyIMWCTSXSFMSAHH-UHFFFAOYSA-N
MW274.94 g/mol
LogP3.39
Rot. Bonds

About 3,6-dibromo-2-methylbenzonitrile

3,6-dibromo-2-methylbenzonitrile (PubChem CID 171003305) has the molecular formula C8H5Br2N and a molecular weight of 274.94 g/mol. Its IUPAC name is 3,6-dibromo-2-methylbenzonitrile.

Molecular Properties

Compound Name3,6-dibromo-2-methylbenzonitrile
PubChem CID171003305
Molecular FormulaC8H5Br2N
Molecular Weight274.94 g/mol
Exact Mass272.88
IUPAC Name3,6-dibromo-2-methylbenzonitrile
SMILESCc1c(Br)ccc(Br)c1C#N
InChIInChI=1S/C8H5Br2N/c1-5-6(4-11)8(10)3-2-7(5)9/h2-3H,1H3
InChIKeyIMWCTSXSFMSAHH-UHFFFAOYSA-N
XLogP3.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.94
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-dibromobenzonitrile
CID 12683209
3,6-dibromo-2-fluorobenzonitrile
CID 50997948
3,6-dibromo-2-chlorobenzonitrile
CID 169336599
3-bromo-6-methyl-2-sulfanylbenzonitrile
CID 171009713
2-amino-6-bromo-3-methoxybenzonitrile
CID 82013372
3,6-dibromo-2-cyanobenzenesulfonamide
CID 171007059
4-bromo-3-methylpyridine-2-carbonitrile
CID 55253016
2-amino-6-bromo-3-sulfanylbenzonitrile
CID 91874781
5-bromo-2,3-dimethoxy-6-methylbenzonitrile
CID 117393170
2-bromo-6-(3-hydroxy-2-methylphenoxy)benzonitrile
CID 114887520
2-bromo-6-tert-butylbenzonitrile
CID 143732511
2,4-dibromo-6-fluoro-3-methylbenzonitrile
CID 177254799

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-2-methylbenzonitrile?
The IUPAC name of 3,6-dibromo-2-methylbenzonitrile (CID 171003305) is 3,6-dibromo-2-methylbenzonitrile.
What is the SMILES notation for 3,6-dibromo-2-methylbenzonitrile?
The canonical SMILES for 3,6-dibromo-2-methylbenzonitrile is Cc1c(Br)ccc(Br)c1C#N.
What is the InChIKey of 3,6-dibromo-2-methylbenzonitrile?
The InChIKey is IMWCTSXSFMSAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2N/c1-5-6(4-11)8(10)3-2-7(5)9/h2-3H,1H3.
What are the key properties of 3,6-dibromo-2-methylbenzonitrile?
3,6-dibromo-2-methylbenzonitrile has a molecular weight of 274.94 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-2-methylbenzonitrile is sourced from PubChem (CID 171003305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).