4-bromo-2-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile

C11H10BrClN2 — CID 107797842

IUPAC4-bromo-2-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NC/C=C/CCl
InChIInChI=1S/C11H10BrClN2/c12-10-4-3-9(8-14)11(7-10)15-6-2-1-5-13/h1-4,7,15H,5-6H2/b2-1+
InChIKeyUCHVMVJDXYJUDZ-OWOJBTEDSA-N
MW285.57 g/mol
LogP3.53
Rot. Bonds4

About 4-bromo-2-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile

4-bromo-2-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile (PubChem CID 107797842) has the molecular formula C11H10BrClN2 and a molecular weight of 285.57 g/mol. Its IUPAC name is 4-bromo-2-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile
PubChem CID107797842
Molecular FormulaC11H10BrClN2
Molecular Weight285.57 g/mol
Exact Mass283.97
IUPAC Name4-bromo-2-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NC/C=C/CCl
InChIInChI=1S/C11H10BrClN2/c12-10-4-3-9(8-14)11(7-10)15-6-2-1-5-13/h1-4,7,15H,5-6H2/b2-1+
InChIKeyUCHVMVJDXYJUDZ-OWOJBTEDSA-N
XLogP3.53
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 107900474
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2-(2-aminoethylamino)-4-bromobenzonitrile;hydrochloride
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4-bromo-2-(methylamino)benzonitrile
CID 24903089
4-bromo-2-(hydroxyamino)benzonitrile
CID 130500579
N-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide
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4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
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CID 103525231

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile?
The IUPAC name of 4-bromo-2-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile (CID 107797842) is 4-bromo-2-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile is N#Cc1ccc(Br)cc1NC/C=C/CCl.
What is the InChIKey of 4-bromo-2-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile?
The InChIKey is UCHVMVJDXYJUDZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H10BrClN2/c12-10-4-3-9(8-14)11(7-10)15-6-2-1-5-13/h1-4,7,15H,5-6H2/b2-1+.
What are the key properties of 4-bromo-2-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile?
4-bromo-2-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile has a molecular weight of 285.57 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile is sourced from PubChem (CID 107797842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).