3-bromo-5-chloro-2-methylbenzonitrile

C8H5BrClN — CID 118705067

IUPAC3-bromo-5-chloro-2-methylbenzonitrile
SMILESCc1c(Br)cc(Cl)cc1C#N
InChIInChI=1S/C8H5BrClN/c1-5-6(4-11)2-7(10)3-8(5)9/h2-3H,1H3
InChIKeyXCGFALYBVXIJPF-UHFFFAOYSA-N
MW230.49 g/mol
LogP3.28
Rot. Bonds

About 3-bromo-5-chloro-2-methylbenzonitrile

3-bromo-5-chloro-2-methylbenzonitrile (PubChem CID 118705067) has the molecular formula C8H5BrClN and a molecular weight of 230.49 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-methylbenzonitrile.

Molecular Properties

Compound Name3-bromo-5-chloro-2-methylbenzonitrile
PubChem CID118705067
Molecular FormulaC8H5BrClN
Molecular Weight230.49 g/mol
Exact Mass228.93
IUPAC Name3-bromo-5-chloro-2-methylbenzonitrile
SMILESCc1c(Br)cc(Cl)cc1C#N
InChIInChI=1S/C8H5BrClN/c1-5-6(4-11)2-7(10)3-8(5)9/h2-3H,1H3
InChIKeyXCGFALYBVXIJPF-UHFFFAOYSA-N
XLogP3.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-methylbenzonitrile?
The IUPAC name of 3-bromo-5-chloro-2-methylbenzonitrile (CID 118705067) is 3-bromo-5-chloro-2-methylbenzonitrile.
What is the SMILES notation for 3-bromo-5-chloro-2-methylbenzonitrile?
The canonical SMILES for 3-bromo-5-chloro-2-methylbenzonitrile is Cc1c(Br)cc(Cl)cc1C#N.
What is the InChIKey of 3-bromo-5-chloro-2-methylbenzonitrile?
The InChIKey is XCGFALYBVXIJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClN/c1-5-6(4-11)2-7(10)3-8(5)9/h2-3H,1H3.
What are the key properties of 3-bromo-5-chloro-2-methylbenzonitrile?
3-bromo-5-chloro-2-methylbenzonitrile has a molecular weight of 230.49 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-methylbenzonitrile is sourced from PubChem (CID 118705067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).