1-bromo-4-(1,1-dimethoxyethyl)benzene

C10H13BrO2 — CID 10911782

IUPAC1-bromo-4-(1,1-dimethoxyethyl)benzene
SMILESCOC(C)(OC)c1ccc(Br)cc1
InChIInChI=1S/C10H13BrO2/c1-10(12-2,13-3)8-4-6-9(11)7-5-8/h4-7H,1-3H3
InChIKeyOFMVBOQHPIGOIN-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.91
Rot. Bonds3

About 1-bromo-4-(1,1-dimethoxyethyl)benzene

1-bromo-4-(1,1-dimethoxyethyl)benzene (PubChem CID 10911782) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is 1-bromo-4-(1,1-dimethoxyethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1,1-dimethoxyethyl)benzene
PubChem CID10911782
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name1-bromo-4-(1,1-dimethoxyethyl)benzene
SMILESCOC(C)(OC)c1ccc(Br)cc1
InChIInChI=1S/C10H13BrO2/c1-10(12-2,13-3)8-4-6-9(11)7-5-8/h4-7H,1-3H3
InChIKeyOFMVBOQHPIGOIN-UHFFFAOYSA-N
XLogP2.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,7-bis(1,1-dimethoxyethyl)naphthalene
CID 15686313
1-(1,1-dimethoxyethyl)-4-ethenylbenzene
CID 174389278
2-(4-bromophenyl)propane-2-thiol
CID 21489042
(2R,3R)-2,3-bis(4-bromophenyl)butane-2,3-diol
CID 100920235
2-(4-bromophenyl)propan-2-amine;hydroiodide
CID 163210830
methyl 2-(4-bromophenyl)-3-hydroxy-2-methylpropanoate
CID 15881479
2-(4-bromophenyl)-2-methylpropanal
CID 10013947
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene
CID 19764811
(2R)-2-(4-bromophenyl)butan-2-ol
CID 15642444
1-bromo-4-(1-fluoro-2-methylpropan-2-yl)benzene
CID 86730298
2-(4-bromophenyl)-4-methoxy-3-methylbutan-2-amine
CID 115624963

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1,1-dimethoxyethyl)benzene?
The IUPAC name of 1-bromo-4-(1,1-dimethoxyethyl)benzene (CID 10911782) is 1-bromo-4-(1,1-dimethoxyethyl)benzene.
What is the SMILES notation for 1-bromo-4-(1,1-dimethoxyethyl)benzene?
The canonical SMILES for 1-bromo-4-(1,1-dimethoxyethyl)benzene is COC(C)(OC)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(1,1-dimethoxyethyl)benzene?
The InChIKey is OFMVBOQHPIGOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2/c1-10(12-2,13-3)8-4-6-9(11)7-5-8/h4-7H,1-3H3.
What are the key properties of 1-bromo-4-(1,1-dimethoxyethyl)benzene?
1-bromo-4-(1,1-dimethoxyethyl)benzene has a molecular weight of 245.12 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1,1-dimethoxyethyl)benzene is sourced from PubChem (CID 10911782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).