4-bromobut-2-ynoxybenzene

C10H9BrO — CID 11345128

IUPAC4-bromobut-2-ynoxybenzene
SMILESBrCC#CCOc1ccccc1
InChIInChI=1S/C10H9BrO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,8-9H2
InChIKeyKTJBGSVFWIYEOM-UHFFFAOYSA-N
MW225.08 g/mol
LogP2.46
Rot. Bonds2

About 4-bromobut-2-ynoxybenzene

4-bromobut-2-ynoxybenzene (PubChem CID 11345128) has the molecular formula C10H9BrO and a molecular weight of 225.08 g/mol. Its IUPAC name is 4-bromobut-2-ynoxybenzene.

Molecular Properties

Compound Name4-bromobut-2-ynoxybenzene
PubChem CID11345128
Molecular FormulaC10H9BrO
Molecular Weight225.08 g/mol
Exact Mass223.98
IUPAC Name4-bromobut-2-ynoxybenzene
SMILESBrCC#CCOc1ccccc1
InChIInChI=1S/C10H9BrO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,8-9H2
InChIKeyKTJBGSVFWIYEOM-UHFFFAOYSA-N
XLogP2.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methoxybut-2-ynoxybenzene
CID 130831376
N,N-bis(4-phenoxybut-2-ynyl)aniline
CID 142772282
ethane;prop-2-ynoxybenzene
CID 144946264
1-pent-2-ynoxy-4-phenylbenzene
CID 59780116
3-(3-phenylprop-2-ynoxy)benzonitrile
CID 62341053
1,4-bis(3-bromoprop-2-ynoxy)benzene
CID 14207055
1-(3-phenoxyprop-1-ynyl)-4-propan-2-ylbenzene
CID 58591685
2-(4-phenoxyphenoxy)acetonitrile
CID 22688450
1-chloro-3-(3-phenylprop-2-ynoxy)benzene
CID 64763813
1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene
CID 13313471
2-(4-phenoxybut-2-ynoxy)oxane
CID 19849494
1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene
CID 13313469

Frequently Asked Questions

What is the IUPAC name of 4-bromobut-2-ynoxybenzene?
The IUPAC name of 4-bromobut-2-ynoxybenzene (CID 11345128) is 4-bromobut-2-ynoxybenzene.
What is the SMILES notation for 4-bromobut-2-ynoxybenzene?
The canonical SMILES for 4-bromobut-2-ynoxybenzene is BrCC#CCOc1ccccc1.
What is the InChIKey of 4-bromobut-2-ynoxybenzene?
The InChIKey is KTJBGSVFWIYEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,8-9H2.
What are the key properties of 4-bromobut-2-ynoxybenzene?
4-bromobut-2-ynoxybenzene has a molecular weight of 225.08 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobut-2-ynoxybenzene is sourced from PubChem (CID 11345128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).