1-bromo-2-(dimethoxymethyl)cyclohexa-1,3-diene

C9H13BrO2 — CID 142473612

IUPAC1-bromo-2-(dimethoxymethyl)cyclohexa-1,3-diene
SMILESCOC(OC)C1=C(Br)CCC=C1
InChIInChI=1S/C9H13BrO2/c1-11-9(12-2)7-5-3-4-6-8(7)10/h3,5,9H,4,6H2,1-2H3
InChIKeySXGZSPFYNHQQPY-UHFFFAOYSA-N
MW233.10 g/mol
LogP2.60
Rot. Bonds3

About 1-bromo-2-(dimethoxymethyl)cyclohexa-1,3-diene

1-bromo-2-(dimethoxymethyl)cyclohexa-1,3-diene (PubChem CID 142473612) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is 1-bromo-2-(dimethoxymethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-2-(dimethoxymethyl)cyclohexa-1,3-diene
PubChem CID142473612
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name1-bromo-2-(dimethoxymethyl)cyclohexa-1,3-diene
SMILESCOC(OC)C1=C(Br)CCC=C1
InChIInChI=1S/C9H13BrO2/c1-11-9(12-2)7-5-3-4-6-8(7)10/h3,5,9H,4,6H2,1-2H3
InChIKeySXGZSPFYNHQQPY-UHFFFAOYSA-N
XLogP2.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.60
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-(Dimethoxymethyl)phenylmagnesium bromide
CID 11265320
2-(Dimethoxymethyl)cyclohexa-1,3-diene
CID 135045565
(2E,4Z,6E)-2-bromo-5-(diethoxymethyl)-4-fluoronona-2,4,6-triene
CID 178088950
Lithium dimethoxymethylbenzene
CID 11073687
5-Bromo-2-(methoxymethyl)cyclohexa-1,3-diene
CID 22649648
Lithium dimethoxymethylbenzene
CID 23691617
6-Bromo-1,1-dimethoxy-3-methylhexa-2,4-diene
CID 54257515
Lithium 1-bromo-2-(dimethoxymethyl)benzene-5-ide
CID 88001854
(2E,4E)-6-bromo-1,1-dimethoxy-3-methylhexa-2,4-diene
CID 88484571
2-Bromo-5-(1-ethoxyethoxy)-1,3-dimethylcyclohexa-1,3-diene
CID 89021995
6-Bromo-5-(diethoxymethyl)cyclohexa-1,2,4-triene
CID 89359895
5-Bromo-6,6-dimethoxy-1-(methoxymethyl)cyclohexa-1,3-diene
CID 139721956

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(dimethoxymethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-bromo-2-(dimethoxymethyl)cyclohexa-1,3-diene (CID 142473612) is 1-bromo-2-(dimethoxymethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-2-(dimethoxymethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-2-(dimethoxymethyl)cyclohexa-1,3-diene is COC(OC)C1=C(Br)CCC=C1.
What is the InChIKey of 1-bromo-2-(dimethoxymethyl)cyclohexa-1,3-diene?
The InChIKey is SXGZSPFYNHQQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-11-9(12-2)7-5-3-4-6-8(7)10/h3,5,9H,4,6H2,1-2H3.
What are the key properties of 1-bromo-2-(dimethoxymethyl)cyclohexa-1,3-diene?
1-bromo-2-(dimethoxymethyl)cyclohexa-1,3-diene has a molecular weight of 233.10 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(dimethoxymethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 142473612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).