1-bromo-4-oct-1-ynylbenzene

C14H17Br — CID 22002961

IUPAC1-bromo-4-oct-1-ynylbenzene
SMILESCCCCCCC#Cc1ccc(Br)cc1
InChIInChI=1S/C14H17Br/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12H,2-6H2,1H3
InChIKeyZMKNQFUPVRRNGB-UHFFFAOYSA-N
MW265.19 g/mol
LogP4.77
Rot. Bonds4

About 1-bromo-4-oct-1-ynylbenzene

1-bromo-4-oct-1-ynylbenzene (PubChem CID 22002961) has the molecular formula C14H17Br and a molecular weight of 265.19 g/mol. Its IUPAC name is 1-bromo-4-oct-1-ynylbenzene.

Molecular Properties

Compound Name1-bromo-4-oct-1-ynylbenzene
PubChem CID22002961
Molecular FormulaC14H17Br
Molecular Weight265.19 g/mol
Exact Mass264.05
IUPAC Name1-bromo-4-oct-1-ynylbenzene
SMILESCCCCCCC#Cc1ccc(Br)cc1
InChIInChI=1S/C14H17Br/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12H,2-6H2,1H3
InChIKeyZMKNQFUPVRRNGB-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 54.77
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

2-Bromotoluene
CID 7236
4-Bromotoluene
CID 7805
3-Bromotoluene
CID 11560
4-Bromobiphenyl
CID 7101
4-Bromobenzyl bromide
CID 68527
1-Bromo-4-ethylbenzene
CID 15313
2-Bromomesitylene
CID 68473
4-Bromostyrene
CID 16263
1-Bromo-4-propylbenzene
CID 136374
2-Bromostyrene
CID 16264
1-Bromo-4-cyclohexylbenzene
CID 90718
1-Bromo-4-isopropylbenzene
CID 11462

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-oct-1-ynylbenzene?
The IUPAC name of 1-bromo-4-oct-1-ynylbenzene (CID 22002961) is 1-bromo-4-oct-1-ynylbenzene.
What is the SMILES notation for 1-bromo-4-oct-1-ynylbenzene?
The canonical SMILES for 1-bromo-4-oct-1-ynylbenzene is CCCCCCC#Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-oct-1-ynylbenzene?
The InChIKey is ZMKNQFUPVRRNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12H,2-6H2,1H3.
What are the key properties of 1-bromo-4-oct-1-ynylbenzene?
1-bromo-4-oct-1-ynylbenzene has a molecular weight of 265.19 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-oct-1-ynylbenzene is sourced from PubChem (CID 22002961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).