1-bromohex-2-ynylbenzene

C12H13Br — CID 164887667

IUPAC1-bromohex-2-ynylbenzene
SMILESCCCC#CC(Br)c1ccccc1
InChIInChI=1S/C12H13Br/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9,12H,2-3H2,1H3
InChIKeyPAZSTTAZSMPESX-UHFFFAOYSA-N
MW237.14 g/mol
LogP3.93
Rot. Bonds2

About 1-bromohex-2-ynylbenzene

1-bromohex-2-ynylbenzene (PubChem CID 164887667) has the molecular formula C12H13Br and a molecular weight of 237.14 g/mol. Its IUPAC name is 1-bromohex-2-ynylbenzene.

Molecular Properties

Compound Name1-bromohex-2-ynylbenzene
PubChem CID164887667
Molecular FormulaC12H13Br
Molecular Weight237.14 g/mol
Exact Mass236.02
IUPAC Name1-bromohex-2-ynylbenzene
SMILESCCCC#CC(Br)c1ccccc1
InChIInChI=1S/C12H13Br/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9,12H,2-3H2,1H3
InChIKeyPAZSTTAZSMPESX-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
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

2-bromo-2-phenylacetonitrile;ethanol
CID 174663547
(1R,2R)-1,2-diphenylpentan-1-ol
CID 102474717
pent-1-ynyl(1-phenylethoxy)silane
CID 175222836
1-butylsulfanylhept-2-ynylbenzene
CID 101226273
(2R)-2-bromo-2-phenylacetonitrile
CID 40572467
1-bromoprop-2-ynylbenzene
CID 14359223
1,1-diphenylhex-3-yn-2-ol
CID 172793556
3-phenylhexane-1,2-diol
CID 139772655
pentan-2-ylbenzene
CID 17627
methyl-phenyl-dipropylphosphanium
CID 70584071
4-phenyldec-1-en-5-yn-3-ylbenzene
CID 101447854
N-[pent-1-ynyl(propyl)boranyl]-1-phenylethanamine
CID 134978670

Frequently Asked Questions

What is the IUPAC name of 1-bromohex-2-ynylbenzene?
The IUPAC name of 1-bromohex-2-ynylbenzene (CID 164887667) is 1-bromohex-2-ynylbenzene.
What is the SMILES notation for 1-bromohex-2-ynylbenzene?
The canonical SMILES for 1-bromohex-2-ynylbenzene is CCCC#CC(Br)c1ccccc1.
What is the InChIKey of 1-bromohex-2-ynylbenzene?
The InChIKey is PAZSTTAZSMPESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9,12H,2-3H2,1H3.
What are the key properties of 1-bromohex-2-ynylbenzene?
1-bromohex-2-ynylbenzene has a molecular weight of 237.14 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromohex-2-ynylbenzene is sourced from PubChem (CID 164887667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).