4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene

C11H10BrCl — CID 170465590

IUPAC4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene
SMILESCc1cc(C#CCCBr)ccc1Cl
InChIInChI=1S/C11H10BrCl/c1-9-8-10(4-2-3-7-12)5-6-11(9)13/h5-6,8H,3,7H2,1H3
InChIKeyTUTXJVSIDISFDX-UHFFFAOYSA-N
MW257.56 g/mol
LogP3.78
Rot. Bonds1

About 4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene

4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene (PubChem CID 170465590) has the molecular formula C11H10BrCl and a molecular weight of 257.56 g/mol. Its IUPAC name is 4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene.

Molecular Properties

Compound Name4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene
PubChem CID170465590
Molecular FormulaC11H10BrCl
Molecular Weight257.56 g/mol
Exact Mass255.97
IUPAC Name4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene
SMILESCc1cc(C#CCCBr)ccc1Cl
InChIInChI=1S/C11H10BrCl/c1-9-8-10(4-2-3-7-12)5-6-11(9)13/h5-6,8H,3,7H2,1H3
InChIKeyTUTXJVSIDISFDX-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.56
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-bromoprop-1-ynyl)-1-chloro-2-methylbenzene
CID 130055683
4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene
CID 170465611
4-(4-chloro-3-methylphenyl)but-3-ynenitrile
CID 170474322
5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde
CID 170465965
5-(4-bromobut-1-ynyl)-2-methylbenzonitrile
CID 170466107
2-chloro-1-methyl-4-pent-1-ynylbenzene
CID 130055675
5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one
CID 170465835
4-(4-chlorobut-1-ynyl)-2-methylaniline
CID 170467501
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111
5-(4-bromobut-1-ynyl)-2-methyl-1,3-benzoxazole
CID 170466299
2-chloro-4-dodec-1-ynyl-1-methylbenzene
CID 146002939
1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
CID 170457243

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene?
The IUPAC name of 4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene (CID 170465590) is 4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene.
What is the SMILES notation for 4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene?
The canonical SMILES for 4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene is Cc1cc(C#CCCBr)ccc1Cl.
What is the InChIKey of 4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene?
The InChIKey is TUTXJVSIDISFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrCl/c1-9-8-10(4-2-3-7-12)5-6-11(9)13/h5-6,8H,3,7H2,1H3.
What are the key properties of 4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene?
4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene has a molecular weight of 257.56 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene is sourced from PubChem (CID 170465590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).