2-bromo-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one

C15H7BrO5 — CID 42600759

IUPAC2-bromo-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
SMILESO=c1oc2cc(O)c(Br)cc2c2oc3cc(O)ccc3c12
InChIInChI=1S/C15H7BrO5/c16-9-4-8-12(5-10(9)18)21-15(19)13-7-2-1-6(17)3-11(7)20-14(8)13/h1-5,17-18H
InChIKeyMQKPKXZWPDUNNK-UHFFFAOYSA-N
MW347.12 g/mol
LogP3.87
Rot. Bonds

About 2-bromo-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one

2-bromo-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one (PubChem CID 42600759) has the molecular formula C15H7BrO5 and a molecular weight of 347.12 g/mol. Its IUPAC name is 2-bromo-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one.

Molecular Properties

Compound Name2-bromo-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
PubChem CID42600759
Molecular FormulaC15H7BrO5
Molecular Weight347.12 g/mol
Exact Mass345.95
IUPAC Name2-bromo-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
SMILESO=c1oc2cc(O)c(Br)cc2c2oc3cc(O)ccc3c12
InChIInChI=1S/C15H7BrO5/c16-9-4-8-12(5-10(9)18)21-15(19)13-7-2-1-6(17)3-11(7)20-14(8)13/h1-5,17-18H
InChIKeyMQKPKXZWPDUNNK-UHFFFAOYSA-N
XLogP3.87
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.12
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-hydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
CID 131750884
3,7,8-trihydroxybenzo[c]chromen-6-one
CID 72793787
9-(3,8-dihydroxy-6-oxobenzo[c]chromen-9-yl)-3,8-dihydroxybenzo[c]chromen-6-one
CID 11510769
8-hydroxy-3-nitro-[1]benzofuro[3,2-c]chromen-6-one
CID 169315990
3-(4-bromophenyl)-7-hydroxy-4-phenylchromen-2-one
CID 6282046
3-hydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
CID 147944072
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
CID 5492092
(5S,6S)-5,16-dihydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one
CID 122177580
3-hydroxy-7-methylbenzo[c]chromen-6-one
CID 171935919
3-ethoxy-8,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
CID 73387965
3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
CID 46210318

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one?
The IUPAC name of 2-bromo-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one (CID 42600759) is 2-bromo-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one.
What is the SMILES notation for 2-bromo-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one?
The canonical SMILES for 2-bromo-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one is O=c1oc2cc(O)c(Br)cc2c2oc3cc(O)ccc3c12.
What is the InChIKey of 2-bromo-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one?
The InChIKey is MQKPKXZWPDUNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrO5/c16-9-4-8-12(5-10(9)18)21-15(19)13-7-2-1-6(17)3-11(7)20-14(8)13/h1-5,17-18H.
What are the key properties of 2-bromo-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one?
2-bromo-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one has a molecular weight of 347.12 g/mol, XLogP of 3.87, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one is sourced from PubChem (CID 42600759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).