1-[5-bromo-2-hydroxy-4-(methoxymethoxy)phenyl]butane-1,3-dione

C12H13BrO5 — CID 154676913

IUPAC1-[5-bromo-2-hydroxy-4-(methoxymethoxy)phenyl]butane-1,3-dione
SMILESCOCOc1cc(O)c(C(=O)CC(C)=O)cc1Br
InChIInChI=1S/C12H13BrO5/c1-7(14)3-10(15)8-4-9(13)12(5-11(8)16)18-6-17-2/h4-5,16H,3,6H2,1-2H3
InChIKeyCPIDOHICPVRXPD-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.30
Rot. Bonds6

About 1-[5-bromo-2-hydroxy-4-(methoxymethoxy)phenyl]butane-1,3-dione

1-[5-bromo-2-hydroxy-4-(methoxymethoxy)phenyl]butane-1,3-dione (PubChem CID 154676913) has the molecular formula C12H13BrO5 and a molecular weight of 317.14 g/mol. Its IUPAC name is 1-[5-bromo-2-hydroxy-4-(methoxymethoxy)phenyl]butane-1,3-dione.

Molecular Properties

Compound Name1-[5-bromo-2-hydroxy-4-(methoxymethoxy)phenyl]butane-1,3-dione
PubChem CID154676913
Molecular FormulaC12H13BrO5
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Name1-[5-bromo-2-hydroxy-4-(methoxymethoxy)phenyl]butane-1,3-dione
SMILESCOCOc1cc(O)c(C(=O)CC(C)=O)cc1Br
InChIInChI=1S/C12H13BrO5/c1-7(14)3-10(15)8-4-9(13)12(5-11(8)16)18-6-17-2/h4-5,16H,3,6H2,1-2H3
InChIKeyCPIDOHICPVRXPD-UHFFFAOYSA-N
XLogP2.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-hydroxy-4-(methoxymethoxy)phenyl]butane-1,3-dione?
The IUPAC name of 1-[5-bromo-2-hydroxy-4-(methoxymethoxy)phenyl]butane-1,3-dione (CID 154676913) is 1-[5-bromo-2-hydroxy-4-(methoxymethoxy)phenyl]butane-1,3-dione.
What is the SMILES notation for 1-[5-bromo-2-hydroxy-4-(methoxymethoxy)phenyl]butane-1,3-dione?
The canonical SMILES for 1-[5-bromo-2-hydroxy-4-(methoxymethoxy)phenyl]butane-1,3-dione is COCOc1cc(O)c(C(=O)CC(C)=O)cc1Br.
What is the InChIKey of 1-[5-bromo-2-hydroxy-4-(methoxymethoxy)phenyl]butane-1,3-dione?
The InChIKey is CPIDOHICPVRXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO5/c1-7(14)3-10(15)8-4-9(13)12(5-11(8)16)18-6-17-2/h4-5,16H,3,6H2,1-2H3.
What are the key properties of 1-[5-bromo-2-hydroxy-4-(methoxymethoxy)phenyl]butane-1,3-dione?
1-[5-bromo-2-hydroxy-4-(methoxymethoxy)phenyl]butane-1,3-dione has a molecular weight of 317.14 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-hydroxy-4-(methoxymethoxy)phenyl]butane-1,3-dione is sourced from PubChem (CID 154676913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).