3-bromo-5-(but-3-enylamino)benzonitrile

C11H11BrN2 — CID 102817312

IUPAC3-bromo-5-(but-3-enylamino)benzonitrile
SMILESC=CCCNc1cc(Br)cc(C#N)c1
InChIInChI=1S/C11H11BrN2/c1-2-3-4-14-11-6-9(8-13)5-10(12)7-11/h2,5-7,14H,1,3-4H2
InChIKeyZTUASEQAHXONKA-UHFFFAOYSA-N
MW251.13 g/mol
LogP3.31
Rot. Bonds4

About 3-bromo-5-(but-3-enylamino)benzonitrile

3-bromo-5-(but-3-enylamino)benzonitrile (PubChem CID 102817312) has the molecular formula C11H11BrN2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 3-bromo-5-(but-3-enylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(but-3-enylamino)benzonitrile
PubChem CID102817312
Molecular FormulaC11H11BrN2
Molecular Weight251.13 g/mol
Exact Mass250.01
IUPAC Name3-bromo-5-(but-3-enylamino)benzonitrile
SMILESC=CCCNc1cc(Br)cc(C#N)c1
InChIInChI=1S/C11H11BrN2/c1-2-3-4-14-11-6-9(8-13)5-10(12)7-11/h2,5-7,14H,1,3-4H2
InChIKeyZTUASEQAHXONKA-UHFFFAOYSA-N
XLogP3.31
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-[[(E)-pent-3-enyl]amino]benzonitrile
CID 102817309
3-bromo-5-(2-methoxyethylamino)benzonitrile
CID 68773351
3-bromo-5-(2,2-difluoroethylamino)benzonitrile
CID 102817004
3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide
CID 102816035
3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile
CID 102817397
3-bromo-5-(2-cyclopentylethylamino)benzonitrile
CID 102815486
3-bromo-5-[2-(furan-2-yl)ethylamino]benzonitrile
CID 102815672
3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 102815529
3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile
CID 106428658
3-bromo-5-(3-butoxypropylamino)benzonitrile
CID 102817372
2-[2-(3-bromo-5-cyanoanilino)ethoxy]acetamide
CID 114162215
3-bromo-5-[(3-hydroxy-4-methoxybutyl)amino]benzonitrile
CID 114163749

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(but-3-enylamino)benzonitrile?
The IUPAC name of 3-bromo-5-(but-3-enylamino)benzonitrile (CID 102817312) is 3-bromo-5-(but-3-enylamino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(but-3-enylamino)benzonitrile?
The canonical SMILES for 3-bromo-5-(but-3-enylamino)benzonitrile is C=CCCNc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-(but-3-enylamino)benzonitrile?
The InChIKey is ZTUASEQAHXONKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2/c1-2-3-4-14-11-6-9(8-13)5-10(12)7-11/h2,5-7,14H,1,3-4H2.
What are the key properties of 3-bromo-5-(but-3-enylamino)benzonitrile?
3-bromo-5-(but-3-enylamino)benzonitrile has a molecular weight of 251.13 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(but-3-enylamino)benzonitrile is sourced from PubChem (CID 102817312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).