1,2-dibromo-3-prop-2-ynoxybenzene

C9H6Br2O — CID 98040602

IUPAC1,2-dibromo-3-prop-2-ynoxybenzene
SMILESC#CCOc1cccc(Br)c1Br
InChIInChI=1S/C9H6Br2O/c1-2-6-12-8-5-3-4-7(10)9(8)11/h1,3-5H,6H2
InChIKeyHVIUGUSMGYQAGW-UHFFFAOYSA-N
MW289.95 g/mol
LogP3.22
Rot. Bonds2

About 1,2-dibromo-3-prop-2-ynoxybenzene

1,2-dibromo-3-prop-2-ynoxybenzene (PubChem CID 98040602) has the molecular formula C9H6Br2O and a molecular weight of 289.95 g/mol. Its IUPAC name is 1,2-dibromo-3-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1,2-dibromo-3-prop-2-ynoxybenzene
PubChem CID98040602
Molecular FormulaC9H6Br2O
Molecular Weight289.95 g/mol
Exact Mass287.88
IUPAC Name1,2-dibromo-3-prop-2-ynoxybenzene
SMILESC#CCOc1cccc(Br)c1Br
InChIInChI=1S/C9H6Br2O/c1-2-6-12-8-5-3-4-7(10)9(8)11/h1,3-5H,6H2
InChIKeyHVIUGUSMGYQAGW-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.95
LogP ≤ 53.22
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 1,2-dibromo-3-prop-2-ynoxybenzene?
The IUPAC name of 1,2-dibromo-3-prop-2-ynoxybenzene (CID 98040602) is 1,2-dibromo-3-prop-2-ynoxybenzene.
What is the SMILES notation for 1,2-dibromo-3-prop-2-ynoxybenzene?
The canonical SMILES for 1,2-dibromo-3-prop-2-ynoxybenzene is C#CCOc1cccc(Br)c1Br.
What is the InChIKey of 1,2-dibromo-3-prop-2-ynoxybenzene?
The InChIKey is HVIUGUSMGYQAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2O/c1-2-6-12-8-5-3-4-7(10)9(8)11/h1,3-5H,6H2.
What are the key properties of 1,2-dibromo-3-prop-2-ynoxybenzene?
1,2-dibromo-3-prop-2-ynoxybenzene has a molecular weight of 289.95 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-3-prop-2-ynoxybenzene is sourced from PubChem (CID 98040602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).