1-bromo-4-prop-1-ynylbenzene

C9H7Br — CID 575587

IUPAC1-bromo-4-prop-1-ynylbenzene
SMILESCC#Cc1ccc(Br)cc1
InChIInChI=1S/C9H7Br/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,1H3
InChIKeyZXEYXWFEAUAXQG-UHFFFAOYSA-N
MW195.06 g/mol
LogP2.82
Rot. Bonds

About 1-bromo-4-prop-1-ynylbenzene

1-bromo-4-prop-1-ynylbenzene (PubChem CID 575587) has the molecular formula C9H7Br and a molecular weight of 195.06 g/mol. Its IUPAC name is 1-bromo-4-prop-1-ynylbenzene.

Molecular Properties

Compound Name1-bromo-4-prop-1-ynylbenzene
PubChem CID575587
Molecular FormulaC9H7Br
Molecular Weight195.06 g/mol
Exact Mass193.97
IUPAC Name1-bromo-4-prop-1-ynylbenzene
SMILESCC#Cc1ccc(Br)cc1
InChIInChI=1S/C9H7Br/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,1H3
InChIKeyZXEYXWFEAUAXQG-UHFFFAOYSA-N
XLogP2.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.06
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-prop-1-ynylbenzene?
The IUPAC name of 1-bromo-4-prop-1-ynylbenzene (CID 575587) is 1-bromo-4-prop-1-ynylbenzene.
What is the SMILES notation for 1-bromo-4-prop-1-ynylbenzene?
The canonical SMILES for 1-bromo-4-prop-1-ynylbenzene is CC#Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-prop-1-ynylbenzene?
The InChIKey is ZXEYXWFEAUAXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,1H3.
What are the key properties of 1-bromo-4-prop-1-ynylbenzene?
1-bromo-4-prop-1-ynylbenzene has a molecular weight of 195.06 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-prop-1-ynylbenzene is sourced from PubChem (CID 575587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).