4-(3-bromoprop-1-ynyl)benzonitrile

C10H6BrN — CID 86204167

IUPAC4-(3-bromoprop-1-ynyl)benzonitrile
SMILESN#Cc1ccc(C#CCBr)cc1
InChIInChI=1S/C10H6BrN/c11-7-1-2-9-3-5-10(8-12)6-4-9/h3-6H,7H2
InChIKeySNDKYKJZNPARDE-UHFFFAOYSA-N
MW220.07 g/mol
LogP2.30
Rot. Bonds

About 4-(3-bromoprop-1-ynyl)benzonitrile

4-(3-bromoprop-1-ynyl)benzonitrile (PubChem CID 86204167) has the molecular formula C10H6BrN and a molecular weight of 220.07 g/mol. Its IUPAC name is 4-(3-bromoprop-1-ynyl)benzonitrile.

Molecular Properties

Compound Name4-(3-bromoprop-1-ynyl)benzonitrile
PubChem CID86204167
Molecular FormulaC10H6BrN
Molecular Weight220.07 g/mol
Exact Mass218.97
IUPAC Name4-(3-bromoprop-1-ynyl)benzonitrile
SMILESN#Cc1ccc(C#CCBr)cc1
InChIInChI=1S/C10H6BrN/c11-7-1-2-9-3-5-10(8-12)6-4-9/h3-6H,7H2
InChIKeySNDKYKJZNPARDE-UHFFFAOYSA-N
XLogP2.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.07
LogP ≤ 52.30
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-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile
CID 122449091
1-(3-bromoprop-1-ynyl)-4-iodobenzene
CID 66726416
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline
CID 130055868
4-(4-cyanophenyl)but-3-ynoic acid
CID 91875085
4-(2-sulfanylethynyl)benzonitrile
CID 101453739
4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile
CID 71530971
4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71093897
4-(1,2-dibromoethyl)benzonitrile
CID 147919374
4-but-2-ynylbenzonitrile
CID 143961850
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
4-(3-bromoprop-1-en-2-yl)benzonitrile
CID 130210199

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoprop-1-ynyl)benzonitrile?
The IUPAC name of 4-(3-bromoprop-1-ynyl)benzonitrile (CID 86204167) is 4-(3-bromoprop-1-ynyl)benzonitrile.
What is the SMILES notation for 4-(3-bromoprop-1-ynyl)benzonitrile?
The canonical SMILES for 4-(3-bromoprop-1-ynyl)benzonitrile is N#Cc1ccc(C#CCBr)cc1.
What is the InChIKey of 4-(3-bromoprop-1-ynyl)benzonitrile?
The InChIKey is SNDKYKJZNPARDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN/c11-7-1-2-9-3-5-10(8-12)6-4-9/h3-6H,7H2.
What are the key properties of 4-(3-bromoprop-1-ynyl)benzonitrile?
4-(3-bromoprop-1-ynyl)benzonitrile has a molecular weight of 220.07 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoprop-1-ynyl)benzonitrile is sourced from PubChem (CID 86204167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).