1,3-dibromo-5-(dimethoxymethyl)benzene

C9H10Br2O2 — CID 19093458

IUPAC1,3-dibromo-5-(dimethoxymethyl)benzene
SMILESCOC(OC)c1cc(Br)cc(Br)c1
InChIInChI=1S/C9H10Br2O2/c1-12-9(13-2)6-3-7(10)5-8(11)4-6/h3-5,9H,1-2H3
InChIKeyQONDTXWLYJSIIB-UHFFFAOYSA-N
MW309.99 g/mol
LogP3.50
Rot. Bonds3

About 1,3-dibromo-5-(dimethoxymethyl)benzene

1,3-dibromo-5-(dimethoxymethyl)benzene (PubChem CID 19093458) has the molecular formula C9H10Br2O2 and a molecular weight of 309.99 g/mol. Its IUPAC name is 1,3-dibromo-5-(dimethoxymethyl)benzene.

Molecular Properties

Compound Name1,3-dibromo-5-(dimethoxymethyl)benzene
PubChem CID19093458
Molecular FormulaC9H10Br2O2
Molecular Weight309.99 g/mol
Exact Mass307.90
IUPAC Name1,3-dibromo-5-(dimethoxymethyl)benzene
SMILESCOC(OC)c1cc(Br)cc(Br)c1
InChIInChI=1S/C9H10Br2O2/c1-12-9(13-2)6-3-7(10)5-8(11)4-6/h3-5,9H,1-2H3
InChIKeyQONDTXWLYJSIIB-UHFFFAOYSA-N
XLogP3.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.99
LogP ≤ 53.50
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-(3-Bromophenyl)-1,3-dioxolane
CID 87306
1-Bromo-3-(dimethoxymethyl)benzene
CID 105395
2-(2-Bromophenyl)-1,3-dioxolane
CID 553534
1-Bromo-4-(dimethoxymethyl)benzene
CID 688342
1-Bromo-2-(diethoxymethyl)benzene
CID 3482778
1-Bromo-2-(dimethoxymethyl)benzene
CID 11148943
4-Bromobenzyl methyl ether
CID 12662296
1-Bromo-2-(methoxymethyl)benzene
CID 12927162
1-Bromo-3-(methoxymethyl)benzene
CID 13219582
1,3-Dioxolane, 2-(3-bromo-4-fluorophenyl)-
CID 10977765
1-Bromo-4-(diethoxymethyl)benzene
CID 688340
1-Bromo-3-(diethoxymethyl)benzene
CID 2733543

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(dimethoxymethyl)benzene?
The IUPAC name of 1,3-dibromo-5-(dimethoxymethyl)benzene (CID 19093458) is 1,3-dibromo-5-(dimethoxymethyl)benzene.
What is the SMILES notation for 1,3-dibromo-5-(dimethoxymethyl)benzene?
The canonical SMILES for 1,3-dibromo-5-(dimethoxymethyl)benzene is COC(OC)c1cc(Br)cc(Br)c1.
What is the InChIKey of 1,3-dibromo-5-(dimethoxymethyl)benzene?
The InChIKey is QONDTXWLYJSIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2O2/c1-12-9(13-2)6-3-7(10)5-8(11)4-6/h3-5,9H,1-2H3.
What are the key properties of 1,3-dibromo-5-(dimethoxymethyl)benzene?
1,3-dibromo-5-(dimethoxymethyl)benzene has a molecular weight of 309.99 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(dimethoxymethyl)benzene is sourced from PubChem (CID 19093458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).