1-bromo-3-(1,1-dimethoxyethyl)benzene

C10H13BrO2 — CID 3825390

IUPAC1-bromo-3-(1,1-dimethoxyethyl)benzene
SMILESCOC(C)(OC)c1cccc(Br)c1
InChIInChI=1S/C10H13BrO2/c1-10(12-2,13-3)8-5-4-6-9(11)7-8/h4-7H,1-3H3
InChIKeySWMARCBUWYKQGH-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.91
Rot. Bonds3

About 1-bromo-3-(1,1-dimethoxyethyl)benzene

1-bromo-3-(1,1-dimethoxyethyl)benzene (PubChem CID 3825390) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is 1-bromo-3-(1,1-dimethoxyethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(1,1-dimethoxyethyl)benzene
PubChem CID3825390
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name1-bromo-3-(1,1-dimethoxyethyl)benzene
SMILESCOC(C)(OC)c1cccc(Br)c1
InChIInChI=1S/C10H13BrO2/c1-10(12-2,13-3)8-5-4-6-9(11)7-8/h4-7H,1-3H3
InChIKeySWMARCBUWYKQGH-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-(4-Bromophenyl)oxirane
CID 119460
Trimethyl orthobeznoate
CID 69720
2-(3-Bromophenyl)-1,3-dioxolane
CID 87306
Benzene, (1,1-dimethoxyethyl)-
CID 78008
1-Bromo-3-(dimethoxymethyl)benzene
CID 105395
2-(3-Bromophenyl)oxirane
CID 147193
2-(4-Bromophenyl)-2-methyl-1,3-dioxolane
CID 614920
1-Bromo-4-(dimethoxymethyl)benzene
CID 688342
1-Bromo-2-(diethoxymethyl)benzene
CID 3482778
1-Bromo-4-(1-methoxyethyl)benzene
CID 10965890
1-Bromo-2-(dimethoxymethyl)benzene
CID 11148943
(2S)-2-(4-bromophenyl)oxirane
CID 12163514

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1,1-dimethoxyethyl)benzene?
The IUPAC name of 1-bromo-3-(1,1-dimethoxyethyl)benzene (CID 3825390) is 1-bromo-3-(1,1-dimethoxyethyl)benzene.
What is the SMILES notation for 1-bromo-3-(1,1-dimethoxyethyl)benzene?
The canonical SMILES for 1-bromo-3-(1,1-dimethoxyethyl)benzene is COC(C)(OC)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(1,1-dimethoxyethyl)benzene?
The InChIKey is SWMARCBUWYKQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2/c1-10(12-2,13-3)8-5-4-6-9(11)7-8/h4-7H,1-3H3.
What are the key properties of 1-bromo-3-(1,1-dimethoxyethyl)benzene?
1-bromo-3-(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-3-(1,1-dimethoxyethyl)benzene is sourced from PubChem (CID 3825390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).