1-bromo-4-ethynyl-2-methoxybenzene

C9H7BrO — CID 131857693

IUPAC1-bromo-4-ethynyl-2-methoxybenzene
SMILESC#Cc1ccc(Br)c(OC)c1
InChIInChI=1S/C9H7BrO/c1-3-7-4-5-8(10)9(6-7)11-2/h1,4-6H,2H3
InChIKeyZOYDGNPFQNLPNY-UHFFFAOYSA-N
MW211.06 g/mol
LogP2.44
Rot. Bonds1

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

1-bromo-4-ethynyl-2-methoxybenzene (PubChem CID 131857693) has the molecular formula C9H7BrO and a molecular weight of 211.06 g/mol. Its IUPAC name is 1-bromo-4-ethynyl-2-methoxybenzene.

Molecular Properties

Compound Name1-bromo-4-ethynyl-2-methoxybenzene
PubChem CID131857693
Molecular FormulaC9H7BrO
Molecular Weight211.06 g/mol
Exact Mass209.97
IUPAC Name1-bromo-4-ethynyl-2-methoxybenzene
SMILESC#Cc1ccc(Br)c(OC)c1
InChIInChI=1S/C9H7BrO/c1-3-7-4-5-8(10)9(6-7)11-2/h1,4-6H,2H3
InChIKeyZOYDGNPFQNLPNY-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'}

Analyze 1-bromo-4-ethynyl-2-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;4-ethynyl-1,2-dimethoxybenzene
CID 91460620
4-ethynyl-2-methoxy-1-phenylbenzene
CID 12788025
5-ethynyl-2-iodo-1,3-dimethoxybenzene
CID 134860651
4-bromo-3-methoxyaniline;iron
CID 158491783
1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene
CID 172879733
2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915525
1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene
CID 172653850
13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 88924483
(4-bromo-3-methoxyphenyl)hydrazine
CID 54372982
4-bromo-1-ethynyl-2-methoxybenzene
CID 89397090
2-(5-ethynyl-2-methoxyphenyl)-3-methylpyridine
CID 166638972
4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene
CID 172879728

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethynyl-2-methoxybenzene?
The IUPAC name of 1-bromo-4-ethynyl-2-methoxybenzene (CID 131857693) is 1-bromo-4-ethynyl-2-methoxybenzene.
What is the SMILES notation for 1-bromo-4-ethynyl-2-methoxybenzene?
The canonical SMILES for 1-bromo-4-ethynyl-2-methoxybenzene is C#Cc1ccc(Br)c(OC)c1.
What is the InChIKey of 1-bromo-4-ethynyl-2-methoxybenzene?
The InChIKey is ZOYDGNPFQNLPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO/c1-3-7-4-5-8(10)9(6-7)11-2/h1,4-6H,2H3.
What are the key properties of 1-bromo-4-ethynyl-2-methoxybenzene?
1-bromo-4-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 1-bromo-4-ethynyl-2-methoxybenzene is sourced from PubChem (CID 131857693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).