1-(6-bromo-3,6-dimethoxycyclohexa-2,4-dien-1-yl)ethanone

C10H13BrO3 — CID 67031008

IUPAC1-(6-bromo-3,6-dimethoxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCOC1=CC(C(C)=O)C(Br)(OC)C=C1
InChIInChI=1S/C10H13BrO3/c1-7(12)9-6-8(13-2)4-5-10(9,11)14-3/h4-6,9H,1-3H3
InChIKeyXPKAAEFSCUHBKI-UHFFFAOYSA-N
MW261.12 g/mol
LogP2.03
Rot. Bonds3

About 1-(6-bromo-3,6-dimethoxycyclohexa-2,4-dien-1-yl)ethanone

1-(6-bromo-3,6-dimethoxycyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 67031008) has the molecular formula C10H13BrO3 and a molecular weight of 261.12 g/mol. Its IUPAC name is 1-(6-bromo-3,6-dimethoxycyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-bromo-3,6-dimethoxycyclohexa-2,4-dien-1-yl)ethanone
PubChem CID67031008
Molecular FormulaC10H13BrO3
Molecular Weight261.12 g/mol
Exact Mass260.00
IUPAC Name1-(6-bromo-3,6-dimethoxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCOC1=CC(C(C)=O)C(Br)(OC)C=C1
InChIInChI=1S/C10H13BrO3/c1-7(12)9-6-8(13-2)4-5-10(9,11)14-3/h4-6,9H,1-3H3
InChIKeyXPKAAEFSCUHBKI-UHFFFAOYSA-N
XLogP2.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3,6-dimethoxycyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(6-bromo-3,6-dimethoxycyclohexa-2,4-dien-1-yl)ethanone (CID 67031008) is 1-(6-bromo-3,6-dimethoxycyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(6-bromo-3,6-dimethoxycyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(6-bromo-3,6-dimethoxycyclohexa-2,4-dien-1-yl)ethanone is COC1=CC(C(C)=O)C(Br)(OC)C=C1.
What is the InChIKey of 1-(6-bromo-3,6-dimethoxycyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is XPKAAEFSCUHBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3/c1-7(12)9-6-8(13-2)4-5-10(9,11)14-3/h4-6,9H,1-3H3.
What are the key properties of 1-(6-bromo-3,6-dimethoxycyclohexa-2,4-dien-1-yl)ethanone?
1-(6-bromo-3,6-dimethoxycyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 261.12 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3,6-dimethoxycyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 67031008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).