1-bromo-4-(3,3-dimethylbut-1-ynyl)benzene

C12H13Br — CID 10633607

IUPAC1-bromo-4-(3,3-dimethylbut-1-ynyl)benzene
SMILESCC(C)(C)C#Cc1ccc(Br)cc1
InChIInChI=1S/C12H13Br/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,1-3H3
InChIKeyPQKIJHDAZKYKKN-UHFFFAOYSA-N
MW237.14 g/mol
LogP3.85
Rot. Bonds

About 1-bromo-4-(3,3-dimethylbut-1-ynyl)benzene

1-bromo-4-(3,3-dimethylbut-1-ynyl)benzene (PubChem CID 10633607) has the molecular formula C12H13Br and a molecular weight of 237.14 g/mol. Its IUPAC name is 1-bromo-4-(3,3-dimethylbut-1-ynyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(3,3-dimethylbut-1-ynyl)benzene
PubChem CID10633607
Molecular FormulaC12H13Br
Molecular Weight237.14 g/mol
Exact Mass236.02
IUPAC Name1-bromo-4-(3,3-dimethylbut-1-ynyl)benzene
SMILESCC(C)(C)C#Cc1ccc(Br)cc1
InChIInChI=1S/C12H13Br/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,1-3H3
InChIKeyPQKIJHDAZKYKKN-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 53.85
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-(3,3-dimethylbut-1-ynyl)benzene?
The IUPAC name of 1-bromo-4-(3,3-dimethylbut-1-ynyl)benzene (CID 10633607) is 1-bromo-4-(3,3-dimethylbut-1-ynyl)benzene.
What is the SMILES notation for 1-bromo-4-(3,3-dimethylbut-1-ynyl)benzene?
The canonical SMILES for 1-bromo-4-(3,3-dimethylbut-1-ynyl)benzene is CC(C)(C)C#Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(3,3-dimethylbut-1-ynyl)benzene?
The InChIKey is PQKIJHDAZKYKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,1-3H3.
What are the key properties of 1-bromo-4-(3,3-dimethylbut-1-ynyl)benzene?
1-bromo-4-(3,3-dimethylbut-1-ynyl)benzene has a molecular weight of 237.14 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(3,3-dimethylbut-1-ynyl)benzene is sourced from PubChem (CID 10633607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).