1-bromo-2-but-3-ynoxy-3-methoxybenzene

C11H11BrO2 — CID 82686319

IUPAC1-bromo-2-but-3-ynoxy-3-methoxybenzene
SMILESC#CCCOc1c(Br)cccc1OC
InChIInChI=1S/C11H11BrO2/c1-3-4-8-14-11-9(12)6-5-7-10(11)13-2/h1,5-7H,4,8H2,2H3
InChIKeyBAWAJTLQJDEILF-UHFFFAOYSA-N
MW255.11 g/mol
LogP2.86
Rot. Bonds4

About 1-bromo-2-but-3-ynoxy-3-methoxybenzene

1-bromo-2-but-3-ynoxy-3-methoxybenzene (PubChem CID 82686319) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is 1-bromo-2-but-3-ynoxy-3-methoxybenzene.

Molecular Properties

Compound Name1-bromo-2-but-3-ynoxy-3-methoxybenzene
PubChem CID82686319
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name1-bromo-2-but-3-ynoxy-3-methoxybenzene
SMILESC#CCCOc1c(Br)cccc1OC
InChIInChI=1S/C11H11BrO2/c1-3-4-8-14-11-9(12)6-5-7-10(11)13-2/h1,5-7H,4,8H2,2H3
InChIKeyBAWAJTLQJDEILF-UHFFFAOYSA-N
XLogP2.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine
CID 55028065
5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol
CID 83134542
1-bromo-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene
CID 83140157
3-(2-bromo-6-methoxyphenoxy)-N-ethylpropan-1-amine
CID 83140817
1-bromo-2-but-3-ynoxy-3-nitrobenzene
CID 81499971
N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine
CID 55028387
(E)-3-(2-but-3-ynoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471831
N-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63056606
6-(2-bromo-6-methoxyphenoxy)hexan-2-one
CID 83140482
6-(2-bromo-6-methoxyphenoxy)hexan-3-one
CID 106802157
N-benzyl-2-(2-bromo-6-methoxyphenoxy)ethanamine
CID 83140186
1-bromo-2,3-dipropoxybenzene
CID 91157628

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-but-3-ynoxy-3-methoxybenzene?
The IUPAC name of 1-bromo-2-but-3-ynoxy-3-methoxybenzene (CID 82686319) is 1-bromo-2-but-3-ynoxy-3-methoxybenzene.
What is the SMILES notation for 1-bromo-2-but-3-ynoxy-3-methoxybenzene?
The canonical SMILES for 1-bromo-2-but-3-ynoxy-3-methoxybenzene is C#CCCOc1c(Br)cccc1OC.
What is the InChIKey of 1-bromo-2-but-3-ynoxy-3-methoxybenzene?
The InChIKey is BAWAJTLQJDEILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-3-4-8-14-11-9(12)6-5-7-10(11)13-2/h1,5-7H,4,8H2,2H3.
What are the key properties of 1-bromo-2-but-3-ynoxy-3-methoxybenzene?
1-bromo-2-but-3-ynoxy-3-methoxybenzene has a molecular weight of 255.11 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-but-3-ynoxy-3-methoxybenzene is sourced from PubChem (CID 82686319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).