2-bromo-1-ethynyl-4-methoxy-3-(2-methylpropoxy)benzene

C13H15BrO2 — CID 176513499

IUPAC2-bromo-1-ethynyl-4-methoxy-3-(2-methylpropoxy)benzene
SMILESC#Cc1ccc(OC)c(OCC(C)C)c1Br
InChIInChI=1S/C13H15BrO2/c1-5-10-6-7-11(15-4)13(12(10)14)16-8-9(2)3/h1,6-7,9H,8H2,2-4H3
InChIKeyDRTUGMXKHBTSCJ-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.47
Rot. Bonds4

About 2-bromo-1-ethynyl-4-methoxy-3-(2-methylpropoxy)benzene

2-bromo-1-ethynyl-4-methoxy-3-(2-methylpropoxy)benzene (PubChem CID 176513499) has the molecular formula C13H15BrO2 and a molecular weight of 283.16 g/mol. Its IUPAC name is 2-bromo-1-ethynyl-4-methoxy-3-(2-methylpropoxy)benzene.

Molecular Properties

Compound Name2-bromo-1-ethynyl-4-methoxy-3-(2-methylpropoxy)benzene
PubChem CID176513499
Molecular FormulaC13H15BrO2
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name2-bromo-1-ethynyl-4-methoxy-3-(2-methylpropoxy)benzene
SMILESC#Cc1ccc(OC)c(OCC(C)C)c1Br
InChIInChI=1S/C13H15BrO2/c1-5-10-6-7-11(15-4)13(12(10)14)16-8-9(2)3/h1,6-7,9H,8H2,2-4H3
InChIKeyDRTUGMXKHBTSCJ-UHFFFAOYSA-N
XLogP3.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]boronic acid
CID 67467385
2-ethynyl-1-(2-methylpropoxy)-4-(trifluoromethyl)benzene
CID 157049200
4-bromo-1-ethynyl-2-methoxybenzene
CID 89397090
2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde
CID 167723081
4-(bromomethyl)-2-methoxy-1-(2-methylpropoxy)benzene
CID 43141726
4-(3-bromo-2,4-dimethoxyphenyl)but-3-yn-2-amine
CID 103523620
4-methoxy-3-(2-methylpropoxy)benzenethiol
CID 91656127
5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one
CID 54577161
1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene
CID 101195403
1-bromo-2-fluoro-5-methoxy-4-(2-methylpropoxy)benzene
CID 155923679
1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethanamine
CID 16788840
1-(2-bromo-3,4-dimethoxyphenyl)propan-2-amine
CID 90237354

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-ethynyl-4-methoxy-3-(2-methylpropoxy)benzene?
The IUPAC name of 2-bromo-1-ethynyl-4-methoxy-3-(2-methylpropoxy)benzene (CID 176513499) is 2-bromo-1-ethynyl-4-methoxy-3-(2-methylpropoxy)benzene.
What is the SMILES notation for 2-bromo-1-ethynyl-4-methoxy-3-(2-methylpropoxy)benzene?
The canonical SMILES for 2-bromo-1-ethynyl-4-methoxy-3-(2-methylpropoxy)benzene is C#Cc1ccc(OC)c(OCC(C)C)c1Br.
What is the InChIKey of 2-bromo-1-ethynyl-4-methoxy-3-(2-methylpropoxy)benzene?
The InChIKey is DRTUGMXKHBTSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-5-10-6-7-11(15-4)13(12(10)14)16-8-9(2)3/h1,6-7,9H,8H2,2-4H3.
What are the key properties of 2-bromo-1-ethynyl-4-methoxy-3-(2-methylpropoxy)benzene?
2-bromo-1-ethynyl-4-methoxy-3-(2-methylpropoxy)benzene has a molecular weight of 283.16 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-ethynyl-4-methoxy-3-(2-methylpropoxy)benzene is sourced from PubChem (CID 176513499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).