4-[3-(bromomethyl)phenyl]but-3-ynenitrile

C11H8BrN — CID 170475847

IUPAC4-[3-(bromomethyl)phenyl]but-3-ynenitrile
SMILESN#CCC#Cc1cccc(CBr)c1
InChIInChI=1S/C11H8BrN/c12-9-11-6-3-5-10(8-11)4-1-2-7-13/h3,5-6,8H,2,9H2
InChIKeyLJKMRVUAQJGIAS-UHFFFAOYSA-N
MW234.10 g/mol
LogP2.85
Rot. Bonds1

About 4-[3-(bromomethyl)phenyl]but-3-ynenitrile

4-[3-(bromomethyl)phenyl]but-3-ynenitrile (PubChem CID 170475847) has the molecular formula C11H8BrN and a molecular weight of 234.10 g/mol. Its IUPAC name is 4-[3-(bromomethyl)phenyl]but-3-ynenitrile.

Molecular Properties

Compound Name4-[3-(bromomethyl)phenyl]but-3-ynenitrile
PubChem CID170475847
Molecular FormulaC11H8BrN
Molecular Weight234.10 g/mol
Exact Mass232.98
IUPAC Name4-[3-(bromomethyl)phenyl]but-3-ynenitrile
SMILESN#CCC#Cc1cccc(CBr)c1
InChIInChI=1S/C11H8BrN/c12-9-11-6-3-5-10(8-11)4-1-2-7-13/h3,5-6,8H,2,9H2
InChIKeyLJKMRVUAQJGIAS-UHFFFAOYSA-N
XLogP2.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.10
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-oxopropyl)phenyl]but-3-ynenitrile
CID 170475123
zinc 3-(bromomethyl)benzonitrile
CID 18999076
3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid
CID 170475346
4-(3-methylsulfonylphenyl)but-3-ynenitrile
CID 170475041
3-(3-cyanoprop-1-ynyl)benzenecarbothioamide
CID 170474802
4-naphthalen-2-ylbut-3-ynenitrile
CID 170474971
4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile
CID 170474896
4-(3,4-dimethoxyphenyl)but-3-ynenitrile
CID 170475083
4-(4-chloro-3-hydroxyphenyl)but-3-ynenitrile
CID 170474402
4-(4-chloro-3-methylphenyl)but-3-ynenitrile
CID 170474322
4-(4-methoxy-3-methylphenyl)but-3-ynenitrile
CID 170474712
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516

Frequently Asked Questions

What is the IUPAC name of 4-[3-(bromomethyl)phenyl]but-3-ynenitrile?
The IUPAC name of 4-[3-(bromomethyl)phenyl]but-3-ynenitrile (CID 170475847) is 4-[3-(bromomethyl)phenyl]but-3-ynenitrile.
What is the SMILES notation for 4-[3-(bromomethyl)phenyl]but-3-ynenitrile?
The canonical SMILES for 4-[3-(bromomethyl)phenyl]but-3-ynenitrile is N#CCC#Cc1cccc(CBr)c1.
What is the InChIKey of 4-[3-(bromomethyl)phenyl]but-3-ynenitrile?
The InChIKey is LJKMRVUAQJGIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN/c12-9-11-6-3-5-10(8-11)4-1-2-7-13/h3,5-6,8H,2,9H2.
What are the key properties of 4-[3-(bromomethyl)phenyl]but-3-ynenitrile?
4-[3-(bromomethyl)phenyl]but-3-ynenitrile has a molecular weight of 234.10 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(bromomethyl)phenyl]but-3-ynenitrile is sourced from PubChem (CID 170475847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).