1-bromo-4-(4-prop-1-ynylphenyl)benzene

C15H11Br — CID 19013796

IUPAC1-bromo-4-(4-prop-1-ynylphenyl)benzene
SMILESCC#Cc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H11Br/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h4-11H,1H3
InChIKeyQAHCVIJQYYROFP-UHFFFAOYSA-N
MW271.16 g/mol
LogP4.49
Rot. Bonds1

About 1-bromo-4-(4-prop-1-ynylphenyl)benzene

1-bromo-4-(4-prop-1-ynylphenyl)benzene (PubChem CID 19013796) has the molecular formula C15H11Br and a molecular weight of 271.16 g/mol. Its IUPAC name is 1-bromo-4-(4-prop-1-ynylphenyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(4-prop-1-ynylphenyl)benzene
PubChem CID19013796
Molecular FormulaC15H11Br
Molecular Weight271.16 g/mol
Exact Mass270.00
IUPAC Name1-bromo-4-(4-prop-1-ynylphenyl)benzene
SMILESCC#Cc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H11Br/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h4-11H,1H3
InChIKeyQAHCVIJQYYROFP-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 54.49
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-(4-prop-1-ynylphenyl)benzene?
The IUPAC name of 1-bromo-4-(4-prop-1-ynylphenyl)benzene (CID 19013796) is 1-bromo-4-(4-prop-1-ynylphenyl)benzene.
What is the SMILES notation for 1-bromo-4-(4-prop-1-ynylphenyl)benzene?
The canonical SMILES for 1-bromo-4-(4-prop-1-ynylphenyl)benzene is CC#Cc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-(4-prop-1-ynylphenyl)benzene?
The InChIKey is QAHCVIJQYYROFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h4-11H,1H3.
What are the key properties of 1-bromo-4-(4-prop-1-ynylphenyl)benzene?
1-bromo-4-(4-prop-1-ynylphenyl)benzene has a molecular weight of 271.16 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-prop-1-ynylphenyl)benzene is sourced from PubChem (CID 19013796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).