1-bromo-4-(2,2-dimethoxyethyl)benzene

C10H13BrO2 — CID 11550515

IUPAC1-bromo-4-(2,2-dimethoxyethyl)benzene
SMILESCOC(Cc1ccc(Br)cc1)OC
InChIInChI=1S/C10H13BrO2/c1-12-10(13-2)7-8-3-5-9(11)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyBMQZEXMHYKDISW-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.61
Rot. Bonds4

About 1-bromo-4-(2,2-dimethoxyethyl)benzene

1-bromo-4-(2,2-dimethoxyethyl)benzene (PubChem CID 11550515) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is 1-bromo-4-(2,2-dimethoxyethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2,2-dimethoxyethyl)benzene
PubChem CID11550515
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name1-bromo-4-(2,2-dimethoxyethyl)benzene
SMILESCOC(Cc1ccc(Br)cc1)OC
InChIInChI=1S/C10H13BrO2/c1-12-10(13-2)7-8-3-5-9(11)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyBMQZEXMHYKDISW-UHFFFAOYSA-N
XLogP2.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.61
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

4-(2,2-dimethoxyethyl)aniline
CID 18173527
1-bromo-4-(2-bromopropyl)benzene
CID 63017795
1-(4-bromophenyl)-3-methoxypentan-2-amine
CID 116715134
1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene
CID 69168520
1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene
CID 103985115
2-(4-bromophenyl)ethane-1,1-diol
CID 54153595
1-bromo-4-[1-(4-bromophenyl)propan-2-yl]benzene
CID 11221951
1-(4-bromophenyl)-5-methoxy-N-methylhexan-2-amine
CID 105089113
methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438
4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile
CID 146168388
4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 21304764
1-bromo-4-(2-chlorobutyl)benzene
CID 18417634

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2,2-dimethoxyethyl)benzene?
The IUPAC name of 1-bromo-4-(2,2-dimethoxyethyl)benzene (CID 11550515) is 1-bromo-4-(2,2-dimethoxyethyl)benzene.
What is the SMILES notation for 1-bromo-4-(2,2-dimethoxyethyl)benzene?
The canonical SMILES for 1-bromo-4-(2,2-dimethoxyethyl)benzene is COC(Cc1ccc(Br)cc1)OC.
What is the InChIKey of 1-bromo-4-(2,2-dimethoxyethyl)benzene?
The InChIKey is BMQZEXMHYKDISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2/c1-12-10(13-2)7-8-3-5-9(11)6-4-8/h3-6,10H,7H2,1-2H3.
What are the key properties of 1-bromo-4-(2,2-dimethoxyethyl)benzene?
1-bromo-4-(2,2-dimethoxyethyl)benzene has a molecular weight of 245.12 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2,2-dimethoxyethyl)benzene is sourced from PubChem (CID 11550515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).