6-bromo-5-methoxy-5-(methoxymethoxy)cyclohexa-1,3-diene

C9H13BrO3 — CID 172746970

IUPAC6-bromo-5-methoxy-5-(methoxymethoxy)cyclohexa-1,3-diene
SMILESCOCOC1(OC)C=CC=CC1Br
InChIInChI=1S/C9H13BrO3/c1-11-7-13-9(12-2)6-4-3-5-8(9)10/h3-6,8H,7H2,1-2H3
InChIKeyJVWCWKKCKFQNCR-UHFFFAOYSA-N
MW249.10 g/mol
LogP1.84
Rot. Bonds4

About 6-bromo-5-methoxy-5-(methoxymethoxy)cyclohexa-1,3-diene

6-bromo-5-methoxy-5-(methoxymethoxy)cyclohexa-1,3-diene (PubChem CID 172746970) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is 6-bromo-5-methoxy-5-(methoxymethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-bromo-5-methoxy-5-(methoxymethoxy)cyclohexa-1,3-diene
PubChem CID172746970
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Name6-bromo-5-methoxy-5-(methoxymethoxy)cyclohexa-1,3-diene
SMILESCOCOC1(OC)C=CC=CC1Br
InChIInChI=1S/C9H13BrO3/c1-11-7-13-9(12-2)6-4-3-5-8(9)10/h3-6,8H,7H2,1-2H3
InChIKeyJVWCWKKCKFQNCR-UHFFFAOYSA-N
XLogP1.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-5-fluoro-1-(methoxymethoxy)cyclohexa-2,4-dien-1-ol
CID 17929504
1,5-Dibromo-3-fluoro-5-(methoxymethoxy)cyclohexa-1,3-diene
CID 145705796
(5E)-2-bromo-4-(methoxymethoxy)hepta-1,5-diene
CID 10263456
5-(1-Bromoethoxy)-5-methoxycyclohexa-1,3-diene
CID 66625790
8-Bromo-2,2-dimethyl-1,3-dioxaspiro[3.5]nona-5,7-diene
CID 67565515
5-Bromo-6-(methoxymethoxy)-5-methylcyclohexa-1,3-diene
CID 141243473
5-Bromo-5-(2,2-diethoxyethoxy)cyclohexa-1,3-diene
CID 141295514
1-Bromo-2-(dimethoxymethyl)cyclohexa-1,3-diene
CID 142473612
2-Bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene
CID 168727314
5-Bromo-6-(methoxymethoxy)cyclohexa-1,3-diene
CID 173212775
6-Bromo-5,5-dimethoxycyclohexa-1,3-diene
CID 175374260
3-bromo-6-methoxy-2-methyl-3,6-dihydro-2H-pyran
CID 15420743

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-methoxy-5-(methoxymethoxy)cyclohexa-1,3-diene?
The IUPAC name of 6-bromo-5-methoxy-5-(methoxymethoxy)cyclohexa-1,3-diene (CID 172746970) is 6-bromo-5-methoxy-5-(methoxymethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 6-bromo-5-methoxy-5-(methoxymethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 6-bromo-5-methoxy-5-(methoxymethoxy)cyclohexa-1,3-diene is COCOC1(OC)C=CC=CC1Br.
What is the InChIKey of 6-bromo-5-methoxy-5-(methoxymethoxy)cyclohexa-1,3-diene?
The InChIKey is JVWCWKKCKFQNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-11-7-13-9(12-2)6-4-3-5-8(9)10/h3-6,8H,7H2,1-2H3.
What are the key properties of 6-bromo-5-methoxy-5-(methoxymethoxy)cyclohexa-1,3-diene?
6-bromo-5-methoxy-5-(methoxymethoxy)cyclohexa-1,3-diene has a molecular weight of 249.10 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methoxy-5-(methoxymethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 172746970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).