2-(4-bromo-3-chlorophenyl)acetonitrile

C8H5BrClN — CID 59627726

IUPAC2-(4-bromo-3-chlorophenyl)acetonitrile
SMILESN#CCc1ccc(Br)c(Cl)c1
InChIInChI=1S/C8H5BrClN/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
InChIKeyQPUYVYUBRXYIII-UHFFFAOYSA-N
MW230.49 g/mol
LogP3.17
Rot. Bonds1

About 2-(4-bromo-3-chlorophenyl)acetonitrile

2-(4-bromo-3-chlorophenyl)acetonitrile (PubChem CID 59627726) has the molecular formula C8H5BrClN and a molecular weight of 230.49 g/mol. Its IUPAC name is 2-(4-bromo-3-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-3-chlorophenyl)acetonitrile
PubChem CID59627726
Molecular FormulaC8H5BrClN
Molecular Weight230.49 g/mol
Exact Mass228.93
IUPAC Name2-(4-bromo-3-chlorophenyl)acetonitrile
SMILESN#CCc1ccc(Br)c(Cl)c1
InChIInChI=1S/C8H5BrClN/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
InChIKeyQPUYVYUBRXYIII-UHFFFAOYSA-N
XLogP3.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Bromo-4-chlorobenzonitrile
CID 29939720
4-Bromo-2-chlorobenzonitrile
CID 7010420
3-Bromo-5-chlorobenzonitrile
CID 15965893
3-(4-Bromophenyl)-3-chloroprop-2-enenitrile
CID 2757101
4-Bromo-3-chlorotoluene
CID 138789
2-Bromo-5-chlorobenzonitrile
CID 10330944
1-Bromo-4-(bromomethyl)-2-chlorobenzene
CID 12947392
2-Bromo-2-(4-chlorophenyl)acetonitrile
CID 15185681
4-Bromo-3-chlorobenzonitrile
CID 16659395
1-Bromo-2-chloro-4-(propan-2-yl)benzene
CID 20739733
2-(2-Bromo-4-chlorophenyl)acetonitrile
CID 21828501
2-Bromo-6-chlorphenylacetonitrile
CID 21850051

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chlorophenyl)acetonitrile?
The IUPAC name of 2-(4-bromo-3-chlorophenyl)acetonitrile (CID 59627726) is 2-(4-bromo-3-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-3-chlorophenyl)acetonitrile?
The canonical SMILES for 2-(4-bromo-3-chlorophenyl)acetonitrile is N#CCc1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-(4-bromo-3-chlorophenyl)acetonitrile?
The InChIKey is QPUYVYUBRXYIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClN/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2.
What are the key properties of 2-(4-bromo-3-chlorophenyl)acetonitrile?
2-(4-bromo-3-chlorophenyl)acetonitrile has a molecular weight of 230.49 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chlorophenyl)acetonitrile is sourced from PubChem (CID 59627726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).