4-bromo-1-ethynyl-2-methoxybenzene

C9H7BrO — CID 89397090

IUPAC4-bromo-1-ethynyl-2-methoxybenzene
SMILESC#Cc1ccc(Br)cc1OC
InChIInChI=1S/C9H7BrO/c1-3-7-4-5-8(10)6-9(7)11-2/h1,4-6H,2H3
InChIKeyFIOBRFLMQFJRIN-UHFFFAOYSA-N
MW211.06 g/mol
LogP2.44
Rot. Bonds1

About 4-bromo-1-ethynyl-2-methoxybenzene

4-bromo-1-ethynyl-2-methoxybenzene (PubChem CID 89397090) has the molecular formula C9H7BrO and a molecular weight of 211.06 g/mol. Its IUPAC name is 4-bromo-1-ethynyl-2-methoxybenzene.

Molecular Properties

Compound Name4-bromo-1-ethynyl-2-methoxybenzene
PubChem CID89397090
Molecular FormulaC9H7BrO
Molecular Weight211.06 g/mol
Exact Mass209.97
IUPAC Name4-bromo-1-ethynyl-2-methoxybenzene
SMILESC#Cc1ccc(Br)cc1OC
InChIInChI=1S/C9H7BrO/c1-3-7-4-5-8(10)6-9(7)11-2/h1,4-6H,2H3
InChIKeyFIOBRFLMQFJRIN-UHFFFAOYSA-N
XLogP2.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.06
LogP ≤ 52.44
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 4-bromo-1-ethynyl-2-methoxybenzene?
The IUPAC name of 4-bromo-1-ethynyl-2-methoxybenzene (CID 89397090) is 4-bromo-1-ethynyl-2-methoxybenzene.
What is the SMILES notation for 4-bromo-1-ethynyl-2-methoxybenzene?
The canonical SMILES for 4-bromo-1-ethynyl-2-methoxybenzene is C#Cc1ccc(Br)cc1OC.
What is the InChIKey of 4-bromo-1-ethynyl-2-methoxybenzene?
The InChIKey is FIOBRFLMQFJRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO/c1-3-7-4-5-8(10)6-9(7)11-2/h1,4-6H,2H3.
What are the key properties of 4-bromo-1-ethynyl-2-methoxybenzene?
4-bromo-1-ethynyl-2-methoxybenzene has a molecular weight of 211.06 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethynyl-2-methoxybenzene is sourced from PubChem (CID 89397090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).