1-bromo-4-(1-bromo-3-methoxypropan-2-yl)benzene

C10H12Br2O — CID 103985209

IUPAC1-bromo-4-(1-bromo-3-methoxypropan-2-yl)benzene
SMILESCOCC(CBr)c1ccc(Br)cc1
InChIInChI=1S/C10H12Br2O/c1-13-7-9(6-11)8-2-4-10(12)5-3-8/h2-5,9H,6-7H2,1H3
InChIKeyIJRABZMYCVLMAO-UHFFFAOYSA-N
MW308.01 g/mol
LogP3.57
Rot. Bonds4

About 1-bromo-4-(1-bromo-3-methoxypropan-2-yl)benzene

1-bromo-4-(1-bromo-3-methoxypropan-2-yl)benzene (PubChem CID 103985209) has the molecular formula C10H12Br2O and a molecular weight of 308.01 g/mol. Its IUPAC name is 1-bromo-4-(1-bromo-3-methoxypropan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1-bromo-3-methoxypropan-2-yl)benzene
PubChem CID103985209
Molecular FormulaC10H12Br2O
Molecular Weight308.01 g/mol
Exact Mass305.93
IUPAC Name1-bromo-4-(1-bromo-3-methoxypropan-2-yl)benzene
SMILESCOCC(CBr)c1ccc(Br)cc1
InChIInChI=1S/C10H12Br2O/c1-13-7-9(6-11)8-2-4-10(12)5-3-8/h2-5,9H,6-7H2,1H3
InChIKeyIJRABZMYCVLMAO-UHFFFAOYSA-N
XLogP3.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.01
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-bromo-3-methoxypropan-2-yl)benzene?
The IUPAC name of 1-bromo-4-(1-bromo-3-methoxypropan-2-yl)benzene (CID 103985209) is 1-bromo-4-(1-bromo-3-methoxypropan-2-yl)benzene.
What is the SMILES notation for 1-bromo-4-(1-bromo-3-methoxypropan-2-yl)benzene?
The canonical SMILES for 1-bromo-4-(1-bromo-3-methoxypropan-2-yl)benzene is COCC(CBr)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(1-bromo-3-methoxypropan-2-yl)benzene?
The InChIKey is IJRABZMYCVLMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2O/c1-13-7-9(6-11)8-2-4-10(12)5-3-8/h2-5,9H,6-7H2,1H3.
What are the key properties of 1-bromo-4-(1-bromo-3-methoxypropan-2-yl)benzene?
1-bromo-4-(1-bromo-3-methoxypropan-2-yl)benzene has a molecular weight of 308.01 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-bromo-3-methoxypropan-2-yl)benzene is sourced from PubChem (CID 103985209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).