1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene

C13H15BrO2 — CID 176563182

IUPAC1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene
SMILESCCOC(C#Cc1cccc(Br)c1)OCC
InChIInChI=1S/C13H15BrO2/c1-3-15-13(16-4-2)9-8-11-6-5-7-12(14)10-11/h5-7,10,13H,3-4H2,1-2H3
InChIKeyBMOPNYHPBLBDQW-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.20
Rot. Bonds4

About 1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene

1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene (PubChem CID 176563182) has the molecular formula C13H15BrO2 and a molecular weight of 283.16 g/mol. Its IUPAC name is 1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene
PubChem CID176563182
Molecular FormulaC13H15BrO2
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene
SMILESCCOC(C#Cc1cccc(Br)c1)OCC
InChIInChI=1S/C13H15BrO2/c1-3-15-13(16-4-2)9-8-11-6-5-7-12(14)10-11/h5-7,10,13H,3-4H2,1-2H3
InChIKeyBMOPNYHPBLBDQW-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene?
The IUPAC name of 1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene (CID 176563182) is 1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene.
What is the SMILES notation for 1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene?
The canonical SMILES for 1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene is CCOC(C#Cc1cccc(Br)c1)OCC.
What is the InChIKey of 1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene?
The InChIKey is BMOPNYHPBLBDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-3-15-13(16-4-2)9-8-11-6-5-7-12(14)10-11/h5-7,10,13H,3-4H2,1-2H3.
What are the key properties of 1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene?
1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene has a molecular weight of 283.16 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene is sourced from PubChem (CID 176563182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).