1-bromo-2-tert-butyl-3-prop-2-ynoxybenzene

C13H15BrO — CID 146377355

IUPAC1-bromo-2-tert-butyl-3-prop-2-ynoxybenzene
SMILESC#CCOc1cccc(Br)c1C(C)(C)C
InChIInChI=1S/C13H15BrO/c1-5-9-15-11-8-6-7-10(14)12(11)13(2,3)4/h1,6-8H,9H2,2-4H3
InChIKeyGUCBGHYBZUDSOA-UHFFFAOYSA-N
MW267.17 g/mol
LogP3.76
Rot. Bonds2

About 1-bromo-2-tert-butyl-3-prop-2-ynoxybenzene

1-bromo-2-tert-butyl-3-prop-2-ynoxybenzene (PubChem CID 146377355) has the molecular formula C13H15BrO and a molecular weight of 267.17 g/mol. Its IUPAC name is 1-bromo-2-tert-butyl-3-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1-bromo-2-tert-butyl-3-prop-2-ynoxybenzene
PubChem CID146377355
Molecular FormulaC13H15BrO
Molecular Weight267.17 g/mol
Exact Mass266.03
IUPAC Name1-bromo-2-tert-butyl-3-prop-2-ynoxybenzene
SMILESC#CCOc1cccc(Br)c1C(C)(C)C
InChIInChI=1S/C13H15BrO/c1-5-9-15-11-8-6-7-10(14)12(11)13(2,3)4/h1,6-8H,9H2,2-4H3
InChIKeyGUCBGHYBZUDSOA-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-2-tert-butyl-3-prop-2-ynoxybenzene?
The IUPAC name of 1-bromo-2-tert-butyl-3-prop-2-ynoxybenzene (CID 146377355) is 1-bromo-2-tert-butyl-3-prop-2-ynoxybenzene.
What is the SMILES notation for 1-bromo-2-tert-butyl-3-prop-2-ynoxybenzene?
The canonical SMILES for 1-bromo-2-tert-butyl-3-prop-2-ynoxybenzene is C#CCOc1cccc(Br)c1C(C)(C)C.
What is the InChIKey of 1-bromo-2-tert-butyl-3-prop-2-ynoxybenzene?
The InChIKey is GUCBGHYBZUDSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO/c1-5-9-15-11-8-6-7-10(14)12(11)13(2,3)4/h1,6-8H,9H2,2-4H3.
What are the key properties of 1-bromo-2-tert-butyl-3-prop-2-ynoxybenzene?
1-bromo-2-tert-butyl-3-prop-2-ynoxybenzene has a molecular weight of 267.17 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-tert-butyl-3-prop-2-ynoxybenzene is sourced from PubChem (CID 146377355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).