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

C11H13BrO5 — CID 11055864

IUPAC3-bromo-4-(1,3-dioxolan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C(C2OCCO2)C(Br)=CC1=O
InChIInChI=1S/C11H13BrO5/c1-14-11(15-2)6-7(8(12)5-9(11)13)10-16-3-4-17-10/h5-6,10H,3-4H2,1-2H3
InChIKeyUVCLMKOKBHMEOC-UHFFFAOYSA-N
MW305.12 g/mol
LogP1.14
Rot. Bonds3

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

3-bromo-4-(1,3-dioxolan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 11055864) has the molecular formula C11H13BrO5 and a molecular weight of 305.12 g/mol. Its IUPAC name is 3-bromo-4-(1,3-dioxolan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-bromo-4-(1,3-dioxolan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID11055864
Molecular FormulaC11H13BrO5
Molecular Weight305.12 g/mol
Exact Mass303.99
IUPAC Name3-bromo-4-(1,3-dioxolan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C(C2OCCO2)C(Br)=CC1=O
InChIInChI=1S/C11H13BrO5/c1-14-11(15-2)6-7(8(12)5-9(11)13)10-16-3-4-17-10/h5-6,10H,3-4H2,1-2H3
InChIKeyUVCLMKOKBHMEOC-UHFFFAOYSA-N
XLogP1.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1,3-dioxolan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 3-bromo-4-(1,3-dioxolan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 11055864) is 3-bromo-4-(1,3-dioxolan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-bromo-4-(1,3-dioxolan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-bromo-4-(1,3-dioxolan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is COC1(OC)C=C(C2OCCO2)C(Br)=CC1=O.
What is the InChIKey of 3-bromo-4-(1,3-dioxolan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is UVCLMKOKBHMEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO5/c1-14-11(15-2)6-7(8(12)5-9(11)13)10-16-3-4-17-10/h5-6,10H,3-4H2,1-2H3.
What are the key properties of 3-bromo-4-(1,3-dioxolan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
3-bromo-4-(1,3-dioxolan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 305.12 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1,3-dioxolan-2-yl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 11055864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).