1-bromo-3-hex-1-ynylbenzene

C12H13Br — CID 101374896

IUPAC1-bromo-3-hex-1-ynylbenzene
SMILESCCCCC#Cc1cccc(Br)c1
InChIInChI=1S/C12H13Br/c1-2-3-4-5-7-11-8-6-9-12(13)10-11/h6,8-10H,2-4H2,1H3
InChIKeyYLTLJRNBYUMLHD-UHFFFAOYSA-N
MW237.14 g/mol
LogP3.99
Rot. Bonds2

About 1-bromo-3-hex-1-ynylbenzene

1-bromo-3-hex-1-ynylbenzene (PubChem CID 101374896) has the molecular formula C12H13Br and a molecular weight of 237.14 g/mol. Its IUPAC name is 1-bromo-3-hex-1-ynylbenzene.

Molecular Properties

Compound Name1-bromo-3-hex-1-ynylbenzene
PubChem CID101374896
Molecular FormulaC12H13Br
Molecular Weight237.14 g/mol
Exact Mass236.02
IUPAC Name1-bromo-3-hex-1-ynylbenzene
SMILESCCCCC#Cc1cccc(Br)c1
InChIInChI=1S/C12H13Br/c1-2-3-4-5-7-11-8-6-9-12(13)10-11/h6,8-10H,2-4H2,1H3
InChIKeyYLTLJRNBYUMLHD-UHFFFAOYSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-non-1-ynylbenzene
CID 155367802
3-hex-1-ynylbenzonitrile
CID 86099197
1-bromo-3-(4-fluorobut-1-ynyl)benzene
CID 57435876
1-bromo-3-(3-iodoprop-1-ynyl)benzene
CID 91874993
2-hex-1-ynylnaphthalene
CID 15311977
2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione
CID 67203127
1-butyl-3-pent-1-ynylbenzene
CID 145057791
tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
2,7-bis(hex-1-ynyl)-9H-carbazole
CID 165358279
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-hex-1-ynylbenzene?
The IUPAC name of 1-bromo-3-hex-1-ynylbenzene (CID 101374896) is 1-bromo-3-hex-1-ynylbenzene.
What is the SMILES notation for 1-bromo-3-hex-1-ynylbenzene?
The canonical SMILES for 1-bromo-3-hex-1-ynylbenzene is CCCCC#Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-hex-1-ynylbenzene?
The InChIKey is YLTLJRNBYUMLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br/c1-2-3-4-5-7-11-8-6-9-12(13)10-11/h6,8-10H,2-4H2,1H3.
What are the key properties of 1-bromo-3-hex-1-ynylbenzene?
1-bromo-3-hex-1-ynylbenzene has a molecular weight of 237.14 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-hex-1-ynylbenzene is sourced from PubChem (CID 101374896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).