(2R)-2-bromo-2-phenylacetonitrile

C8H6BrN — CID 40572467

IUPAC(2R)-2-bromo-2-phenylacetonitrile
SMILESN#C[C@H](Br)c1ccccc1
InChIInChI=1S/C8H6BrN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H/t8-/m0/s1
InChIKeyXUHFBOUSHUEAQZ-QMMMGPOBSA-N
MW196.05 g/mol
LogP2.65
Rot. Bonds1

About (2R)-2-bromo-2-phenylacetonitrile

(2R)-2-bromo-2-phenylacetonitrile (PubChem CID 40572467) has the molecular formula C8H6BrN and a molecular weight of 196.05 g/mol. Its IUPAC name is (2R)-2-bromo-2-phenylacetonitrile.

Molecular Properties

Compound Name(2R)-2-bromo-2-phenylacetonitrile
PubChem CID40572467
Molecular FormulaC8H6BrN
Molecular Weight196.05 g/mol
Exact Mass194.97
IUPAC Name(2R)-2-bromo-2-phenylacetonitrile
SMILESN#C[C@H](Br)c1ccccc1
InChIInChI=1S/C8H6BrN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H/t8-/m0/s1
InChIKeyXUHFBOUSHUEAQZ-QMMMGPOBSA-N
XLogP2.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.05
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2-phenylacetonitrile;ethanol
CID 174663547
1-bromoprop-2-ynylbenzene
CID 14359223
2-bromo-2-(3-methylphenyl)acetonitrile
CID 58786600
3-bromo-2,3-diphenylpropanenitrile
CID 14451941
(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
2-bromo-2-(4-ethylphenyl)acetonitrile
CID 83086096
2-phenyl-2-phosphanylacetonitrile
CID 174529677
[(1R,2R)-1,2-dibromo-2-phenylethyl]benzene
CID 3010073
[(1S,2S)-1,2-dibromo-2-phenylethyl]benzene
CID 10969851
4-(1,2-dibromo-2-phenylethyl)benzonitrile
CID 13431601
ethane;2-phenylpropanenitrile
CID 91366777
4-bromo-2-phenylbutanenitrile
CID 21424265

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-2-phenylacetonitrile?
The IUPAC name of (2R)-2-bromo-2-phenylacetonitrile (CID 40572467) is (2R)-2-bromo-2-phenylacetonitrile.
What is the SMILES notation for (2R)-2-bromo-2-phenylacetonitrile?
The canonical SMILES for (2R)-2-bromo-2-phenylacetonitrile is N#C[C@H](Br)c1ccccc1.
What is the InChIKey of (2R)-2-bromo-2-phenylacetonitrile?
The InChIKey is XUHFBOUSHUEAQZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H6BrN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H/t8-/m0/s1.
What are the key properties of (2R)-2-bromo-2-phenylacetonitrile?
(2R)-2-bromo-2-phenylacetonitrile has a molecular weight of 196.05 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-2-phenylacetonitrile is sourced from PubChem (CID 40572467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).