6-bromohex-1-ynylbenzene

C12H13Br — CID 10728550

IUPAC6-bromohex-1-ynylbenzene
SMILESBrCCCCC#Cc1ccccc1
InChIInChI=1S/C12H13Br/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,7,11H2
InChIKeyYRDSPMZDMOXRSZ-UHFFFAOYSA-N
MW237.14 g/mol
LogP3.60
Rot. Bonds3

About 6-bromohex-1-ynylbenzene

6-bromohex-1-ynylbenzene (PubChem CID 10728550) has the molecular formula C12H13Br and a molecular weight of 237.14 g/mol. Its IUPAC name is 6-bromohex-1-ynylbenzene.

Molecular Properties

Compound Name6-bromohex-1-ynylbenzene
PubChem CID10728550
Molecular FormulaC12H13Br
Molecular Weight237.14 g/mol
Exact Mass236.02
IUPAC Name6-bromohex-1-ynylbenzene
SMILESBrCCCCC#Cc1ccccc1
InChIInChI=1S/C12H13Br/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,7,11H2
InChIKeyYRDSPMZDMOXRSZ-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;non-1-ynylbenzene
CID 143616673
deca-1,9-diynylbenzene
CID 86004260
tridec-1-ynylbenzene
CID 19991064
1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
CID 170457243
12,12-dimethyltridec-1-ynylbenzene
CID 151442672
sodium;hydride;7-phenylhept-6-ynoic acid
CID 174614549
4-phenylbut-3-yne-1-thiol
CID 12602832
1,3-bis(5-bromopent-1-ynyl)benzene;1-[5-[3-(5-pyridin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]pyridin-1-ium
CID 157076913
2-hydroxy-13-phenyltridec-12-ynoic acid
CID 71119642
7-phenylhept-6-yn-2-one
CID 11084575
5-methylsulfinylpent-1-ynylbenzene
CID 15311000
5-cyclopentylpent-1-ynylbenzene
CID 166448928

Frequently Asked Questions

What is the IUPAC name of 6-bromohex-1-ynylbenzene?
The IUPAC name of 6-bromohex-1-ynylbenzene (CID 10728550) is 6-bromohex-1-ynylbenzene.
What is the SMILES notation for 6-bromohex-1-ynylbenzene?
The canonical SMILES for 6-bromohex-1-ynylbenzene is BrCCCCC#Cc1ccccc1.
What is the InChIKey of 6-bromohex-1-ynylbenzene?
The InChIKey is YRDSPMZDMOXRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,7,11H2.
What are the key properties of 6-bromohex-1-ynylbenzene?
6-bromohex-1-ynylbenzene has a molecular weight of 237.14 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohex-1-ynylbenzene is sourced from PubChem (CID 10728550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).