4-bromo-2-[(1R)-1-bromoethyl]benzonitrile

C9H7Br2N — CID 125469489

IUPAC4-bromo-2-[(1R)-1-bromoethyl]benzonitrile
SMILESC[C@@H](Br)c1cc(Br)ccc1C#N
InChIInChI=1S/C9H7Br2N/c1-6(10)9-4-8(11)3-2-7(9)5-12/h2-4,6H,1H3/t6-/m1/s1
InChIKeyXJYZJPDOSFXDNG-ZCFIWIBFSA-N
MW288.97 g/mol
LogP3.78
Rot. Bonds1

About 4-bromo-2-[(1R)-1-bromoethyl]benzonitrile

4-bromo-2-[(1R)-1-bromoethyl]benzonitrile (PubChem CID 125469489) has the molecular formula C9H7Br2N and a molecular weight of 288.97 g/mol. Its IUPAC name is 4-bromo-2-[(1R)-1-bromoethyl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(1R)-1-bromoethyl]benzonitrile
PubChem CID125469489
Molecular FormulaC9H7Br2N
Molecular Weight288.97 g/mol
Exact Mass286.89
IUPAC Name4-bromo-2-[(1R)-1-bromoethyl]benzonitrile
SMILESC[C@@H](Br)c1cc(Br)ccc1C#N
InChIInChI=1S/C9H7Br2N/c1-6(10)9-4-8(11)3-2-7(9)5-12/h2-4,6H,1H3/t6-/m1/s1
InChIKeyXJYZJPDOSFXDNG-ZCFIWIBFSA-N
XLogP3.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.97
LogP ≤ 53.78
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

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CID 68517413
2-(1-azidoethyl)-4-bromobenzonitrile
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5-bromo-2-pentan-2-ylbenzonitrile
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4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
CID 107770615
2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile
CID 114901512
4-bromo-2-(methylamino)benzonitrile
CID 24903089
4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
CID 114901598
4-bromo-2-(butan-2-ylamino)benzonitrile
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4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile
CID 107797548
copper;2,4-dibromobenzonitrile;dicyanide
CID 162195305
azane;4-bromo-2-hydroxybenzonitrile
CID 135147435

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1R)-1-bromoethyl]benzonitrile?
The IUPAC name of 4-bromo-2-[(1R)-1-bromoethyl]benzonitrile (CID 125469489) is 4-bromo-2-[(1R)-1-bromoethyl]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(1R)-1-bromoethyl]benzonitrile?
The canonical SMILES for 4-bromo-2-[(1R)-1-bromoethyl]benzonitrile is C[C@@H](Br)c1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-[(1R)-1-bromoethyl]benzonitrile?
The InChIKey is XJYZJPDOSFXDNG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H7Br2N/c1-6(10)9-4-8(11)3-2-7(9)5-12/h2-4,6H,1H3/t6-/m1/s1.
What are the key properties of 4-bromo-2-[(1R)-1-bromoethyl]benzonitrile?
4-bromo-2-[(1R)-1-bromoethyl]benzonitrile has a molecular weight of 288.97 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1R)-1-bromoethyl]benzonitrile is sourced from PubChem (CID 125469489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).