1-bromo-4-methoxybenzene;ethynylbenzene

C15H13BrO — CID 158646754

IUPAC1-bromo-4-methoxybenzene;ethynylbenzene
SMILESC#Cc1ccccc1.COc1ccc(Br)cc1
InChIInChI=1S/C8H6.C7H7BrO/c1-2-8-6-4-3-5-7-8;1-9-7-4-2-6(8)3-5-7/h1,3-7H;2-5H,1H3
InChIKeyIBBFUZPACOVCGE-UHFFFAOYSA-N
MW289.17 g/mol
LogP4.13
Rot. Bonds1

About 1-bromo-4-methoxybenzene;ethynylbenzene

1-bromo-4-methoxybenzene;ethynylbenzene (PubChem CID 158646754) has the molecular formula C15H13BrO and a molecular weight of 289.17 g/mol. Its IUPAC name is 1-bromo-4-methoxybenzene;ethynylbenzene.

Molecular Properties

Compound Name1-bromo-4-methoxybenzene;ethynylbenzene
PubChem CID158646754
Molecular FormulaC15H13BrO
Molecular Weight289.17 g/mol
Exact Mass288.01
IUPAC Name1-bromo-4-methoxybenzene;ethynylbenzene
SMILESC#Cc1ccccc1.COc1ccc(Br)cc1
InChIInChI=1S/C8H6.C7H7BrO/c1-2-8-6-4-3-5-7-8;1-9-7-4-2-6(8)3-5-7/h1,3-7H;2-5H,1H3
InChIKeyIBBFUZPACOVCGE-UHFFFAOYSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

anisole;1-bromo-4-(4-bromophenyl)benzene
CID 159969810
(1,2-13C2)ethynylbenzene
CID 71309164
1-bromo-4-[(E)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]benzene
CID 132514241
ethynylbenzene fluoride
CID 139243604
3-bromo-2-methoxythiophene;ethynylbenzene;4-methoxybenzenesulfonyl chloride
CID 159415036
1-bromo-4-methoxybenzene;chromium;formaldehyde
CID 173400891
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene
CID 159508777
acetylene;anisole
CID 86033716
1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene
CID 59747509
1-methoxy-4-(2-phenylethynoxy)benzene
CID 154395272
ethynylbenzene;2-iodo-5-methoxyaniline;5-methoxy-2-(2-phenylethynyl)aniline
CID 158836117

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxybenzene;ethynylbenzene?
The IUPAC name of 1-bromo-4-methoxybenzene;ethynylbenzene (CID 158646754) is 1-bromo-4-methoxybenzene;ethynylbenzene.
What is the SMILES notation for 1-bromo-4-methoxybenzene;ethynylbenzene?
The canonical SMILES for 1-bromo-4-methoxybenzene;ethynylbenzene is C#Cc1ccccc1.COc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-methoxybenzene;ethynylbenzene?
The InChIKey is IBBFUZPACOVCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6.C7H7BrO/c1-2-8-6-4-3-5-7-8;1-9-7-4-2-6(8)3-5-7/h1,3-7H;2-5H,1H3.
What are the key properties of 1-bromo-4-methoxybenzene;ethynylbenzene?
1-bromo-4-methoxybenzene;ethynylbenzene has a molecular weight of 289.17 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxybenzene;ethynylbenzene is sourced from PubChem (CID 158646754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).