1-bromoprop-2-ynylbenzene

C9H7Br — CID 14359223

IUPAC1-bromoprop-2-ynylbenzene
SMILESC#CC(Br)c1ccccc1
InChIInChI=1S/C9H7Br/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9H
InChIKeyDNLYUDULMRQGPU-UHFFFAOYSA-N
MW195.06 g/mol
LogP2.76
Rot. Bonds1

About 1-bromoprop-2-ynylbenzene

1-bromoprop-2-ynylbenzene (PubChem CID 14359223) has the molecular formula C9H7Br and a molecular weight of 195.06 g/mol. Its IUPAC name is 1-bromoprop-2-ynylbenzene.

Molecular Properties

Compound Name1-bromoprop-2-ynylbenzene
PubChem CID14359223
Molecular FormulaC9H7Br
Molecular Weight195.06 g/mol
Exact Mass193.97
IUPAC Name1-bromoprop-2-ynylbenzene
SMILESC#CC(Br)c1ccccc1
InChIInChI=1S/C9H7Br/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9H
InChIKeyDNLYUDULMRQGPU-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.06
LogP ≤ 52.76
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

(2R)-2-bromo-2-phenylacetonitrile
CID 40572467
1-(1-bromoprop-2-ynyl)-3-methylbenzene
CID 174730915
[(1R,2R)-1,2-dibromo-2-phenylethyl]benzene
CID 3010073
[(1S,2S)-1,2-dibromo-2-phenylethyl]benzene
CID 10969851
carbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene
CID 11072822
2-bromo-2-phenylacetonitrile;ethanol
CID 174663547
2-methyl-5-phenylhept-6-yn-3-one
CID 15912193
(1S)-N-methyl-1-phenylprop-2-yn-1-amine
CID 142199409
[bromo(phenyl)methyl]-trimethylazanium
CID 174558850
1-bromoethylbenzene
CID 11454
1-bromohex-2-ynylbenzene
CID 164887667
1-phenylprop-2-ynylsulfanylbenzene
CID 101226284

Frequently Asked Questions

What is the IUPAC name of 1-bromoprop-2-ynylbenzene?
The IUPAC name of 1-bromoprop-2-ynylbenzene (CID 14359223) is 1-bromoprop-2-ynylbenzene.
What is the SMILES notation for 1-bromoprop-2-ynylbenzene?
The canonical SMILES for 1-bromoprop-2-ynylbenzene is C#CC(Br)c1ccccc1.
What is the InChIKey of 1-bromoprop-2-ynylbenzene?
The InChIKey is DNLYUDULMRQGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9H.
What are the key properties of 1-bromoprop-2-ynylbenzene?
1-bromoprop-2-ynylbenzene has a molecular weight of 195.06 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoprop-2-ynylbenzene is sourced from PubChem (CID 14359223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).