7-(2-bromobutoxy)-6-hydroxychromen-2-one

C13H13BrO4 — CID 86272571

IUPAC7-(2-bromobutoxy)-6-hydroxychromen-2-one
SMILESCCC(Br)COc1cc2oc(=O)ccc2cc1O
InChIInChI=1S/C13H13BrO4/c1-2-9(14)7-17-12-6-11-8(5-10(12)15)3-4-13(16)18-11/h3-6,9,15H,2,7H2,1H3
InChIKeyYUPKNWFYJVIJLV-UHFFFAOYSA-N
MW313.15 g/mol
LogP3.05
Rot. Bonds4

About 7-(2-bromobutoxy)-6-hydroxychromen-2-one

7-(2-bromobutoxy)-6-hydroxychromen-2-one (PubChem CID 86272571) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is 7-(2-bromobutoxy)-6-hydroxychromen-2-one.

Molecular Properties

Compound Name7-(2-bromobutoxy)-6-hydroxychromen-2-one
PubChem CID86272571
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Name7-(2-bromobutoxy)-6-hydroxychromen-2-one
SMILESCCC(Br)COc1cc2oc(=O)ccc2cc1O
InChIInChI=1S/C13H13BrO4/c1-2-9(14)7-17-12-6-11-8(5-10(12)15)3-4-13(16)18-11/h3-6,9,15H,2,7H2,1H3
InChIKeyYUPKNWFYJVIJLV-UHFFFAOYSA-N
XLogP3.05
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-6-hydroxychromen-2-one
CID 13031686
6-hydroxy-7-propoxychromen-2-one
CID 101030918
6-hydroxy-7-(1-iodobutan-2-yloxy)chromen-2-one
CID 86272802
7-(2-fluoro-2-methylpropoxy)-6-hydroxychromen-2-one
CID 86273030
6-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enoxy]chromen-2-one
CID 102187242
6,7-dihydroxychromen-2-one
CID 5281416
7-hydroxychromen-2-one;7-hydroxy-6-methoxychromen-2-one
CID 158863716
6,7-dihydroxychromen-2-one;phosphane
CID 175526881
6-hydroxy-7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 163189235
6,7-dimethoxychromen-2-one
CID 159563577
7-hydroxy-6-(2-hydroxyphenoxy)chromen-2-one
CID 163056990
6-hydroxy-7-(2-methylbut-3-en-2-yloxy)chromen-2-one
CID 71318720

Frequently Asked Questions

What is the IUPAC name of 7-(2-bromobutoxy)-6-hydroxychromen-2-one?
The IUPAC name of 7-(2-bromobutoxy)-6-hydroxychromen-2-one (CID 86272571) is 7-(2-bromobutoxy)-6-hydroxychromen-2-one.
What is the SMILES notation for 7-(2-bromobutoxy)-6-hydroxychromen-2-one?
The canonical SMILES for 7-(2-bromobutoxy)-6-hydroxychromen-2-one is CCC(Br)COc1cc2oc(=O)ccc2cc1O.
What is the InChIKey of 7-(2-bromobutoxy)-6-hydroxychromen-2-one?
The InChIKey is YUPKNWFYJVIJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c1-2-9(14)7-17-12-6-11-8(5-10(12)15)3-4-13(16)18-11/h3-6,9,15H,2,7H2,1H3.
What are the key properties of 7-(2-bromobutoxy)-6-hydroxychromen-2-one?
7-(2-bromobutoxy)-6-hydroxychromen-2-one has a molecular weight of 313.15 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromobutoxy)-6-hydroxychromen-2-one is sourced from PubChem (CID 86272571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).