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

C8H6BrN — CID 176549514

IUPAC2-(3-bromo-4-deuteriophenyl)acetonitrile
SMILES[2H]c1ccc(CC#N)cc1Br
InChIInChI=1S/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2/i3D
InChIKeyUUZYFBXKWIQKTF-WFVSFCRTSA-N
MW197.05 g/mol
LogP2.52
Rot. Bonds1

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

2-(3-bromo-4-deuteriophenyl)acetonitrile (PubChem CID 176549514) has the molecular formula C8H6BrN and a molecular weight of 197.05 g/mol. Its IUPAC name is 2-(3-bromo-4-deuteriophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-deuteriophenyl)acetonitrile
PubChem CID176549514
Molecular FormulaC8H6BrN
Molecular Weight197.05 g/mol
Exact Mass195.97
IUPAC Name2-(3-bromo-4-deuteriophenyl)acetonitrile
SMILES[2H]c1ccc(CC#N)cc1Br
InChIInChI=1S/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2/i3D
InChIKeyUUZYFBXKWIQKTF-WFVSFCRTSA-N
XLogP2.52
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.05
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-iodophenyl)acetonitrile
CID 2759368
2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride
CID 162394423
[3-(cyanomethyl)phenyl]-trifluoroboranuide
CID 53397201
2-(3-trimethylsilylphenyl)acetonitrile
CID 18547281
2-[3-(dimethylamino)phenyl]acetonitrile
CID 53403559
2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile
CID 156636132
2-[3-(N-phenylanilino)phenyl]acetonitrile
CID 141205110
2-[3-(1-fluoroethyl)phenyl]acetonitrile
CID 84764629
2-(4-chloro-2-deuteriophenyl)acetonitrile
CID 176549515
2-[3-(4-chlorophenyl)phenyl]acetonitrile
CID 22371480
2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile
CID 123197121
ethanol;2-phenylacetonitrile
CID 70378956

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-deuteriophenyl)acetonitrile?
The IUPAC name of 2-(3-bromo-4-deuteriophenyl)acetonitrile (CID 176549514) is 2-(3-bromo-4-deuteriophenyl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-4-deuteriophenyl)acetonitrile?
The canonical SMILES for 2-(3-bromo-4-deuteriophenyl)acetonitrile is [2H]c1ccc(CC#N)cc1Br.
What is the InChIKey of 2-(3-bromo-4-deuteriophenyl)acetonitrile?
The InChIKey is UUZYFBXKWIQKTF-WFVSFCRTSA-N. The full InChI is InChI=1S/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2/i3D.
What are the key properties of 2-(3-bromo-4-deuteriophenyl)acetonitrile?
2-(3-bromo-4-deuteriophenyl)acetonitrile has a molecular weight of 197.05 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-deuteriophenyl)acetonitrile is sourced from PubChem (CID 176549514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).