2-bromo-1-methyl-4-prop-2-ynoxybenzene

C10H9BrO — CID 131137666

IUPAC2-bromo-1-methyl-4-prop-2-ynoxybenzene
SMILESC#CCOc1ccc(C)c(Br)c1
InChIInChI=1S/C10H9BrO/c1-3-6-12-9-5-4-8(2)10(11)7-9/h1,4-5,7H,6H2,2H3
InChIKeyOHYAZBAHDRPMNS-UHFFFAOYSA-N
MW225.08 g/mol
LogP2.77
Rot. Bonds2

About 2-bromo-1-methyl-4-prop-2-ynoxybenzene

2-bromo-1-methyl-4-prop-2-ynoxybenzene (PubChem CID 131137666) has the molecular formula C10H9BrO and a molecular weight of 225.08 g/mol. Its IUPAC name is 2-bromo-1-methyl-4-prop-2-ynoxybenzene.

Molecular Properties

Compound Name2-bromo-1-methyl-4-prop-2-ynoxybenzene
PubChem CID131137666
Molecular FormulaC10H9BrO
Molecular Weight225.08 g/mol
Exact Mass223.98
IUPAC Name2-bromo-1-methyl-4-prop-2-ynoxybenzene
SMILESC#CCOc1ccc(C)c(Br)c1
InChIInChI=1S/C10H9BrO/c1-3-6-12-9-5-4-8(2)10(11)7-9/h1,4-5,7H,6H2,2H3
InChIKeyOHYAZBAHDRPMNS-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
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

2-bromo-4-[(3-bromo-4-methylphenoxy)methoxy]-1-methylbenzene
CID 166607692
1-bromo-2-fluoro-4-prop-2-ynoxybenzene
CID 65204026
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
CID 130995615
2-methyl-4-prop-2-ynoxybenzaldehyde
CID 79119365
1-(3-bromo-4-methylphenoxy)propan-2-ol
CID 130815670
O-(3-bromo-4-methylphenyl)hydroxylamine
CID 131165484
1-ethoxy-4-prop-2-ynoxybenzene
CID 20701293
2-bromo-1-methyl-4-[2-(trifluoromethoxy)ethoxy]benzene
CID 170276413
2-bromo-4-butan-2-yloxy-1-methylbenzene
CID 127004858
diethoxy-[(2-methyl-4-prop-2-ynoxyphenyl)methyl]phosphane
CID 142544279
2-(2-methylprop-1-enyl)-6-prop-2-ynoxynaphthalene
CID 170196742

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methyl-4-prop-2-ynoxybenzene?
The IUPAC name of 2-bromo-1-methyl-4-prop-2-ynoxybenzene (CID 131137666) is 2-bromo-1-methyl-4-prop-2-ynoxybenzene.
What is the SMILES notation for 2-bromo-1-methyl-4-prop-2-ynoxybenzene?
The canonical SMILES for 2-bromo-1-methyl-4-prop-2-ynoxybenzene is C#CCOc1ccc(C)c(Br)c1.
What is the InChIKey of 2-bromo-1-methyl-4-prop-2-ynoxybenzene?
The InChIKey is OHYAZBAHDRPMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO/c1-3-6-12-9-5-4-8(2)10(11)7-9/h1,4-5,7H,6H2,2H3.
What are the key properties of 2-bromo-1-methyl-4-prop-2-ynoxybenzene?
2-bromo-1-methyl-4-prop-2-ynoxybenzene has a molecular weight of 225.08 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methyl-4-prop-2-ynoxybenzene is sourced from PubChem (CID 131137666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).