4-bromo-3,8-dihydroxy-7-methylbenzo[c]chromen-6-one

C14H9BrO4 — CID 10358677

IUPAC4-bromo-3,8-dihydroxy-7-methylbenzo[c]chromen-6-one
SMILESCc1c(O)ccc2c1c(=O)oc1c(Br)c(O)ccc12
InChIInChI=1S/C14H9BrO4/c1-6-9(16)4-2-7-8-3-5-10(17)12(15)13(8)19-14(18)11(6)7/h2-5,16-17H,1H3
InChIKeyCLQCURFLKGOFJG-UHFFFAOYSA-N
MW321.13 g/mol
LogP3.43
Rot. Bonds

About 4-bromo-3,8-dihydroxy-7-methylbenzo[c]chromen-6-one

4-bromo-3,8-dihydroxy-7-methylbenzo[c]chromen-6-one (PubChem CID 10358677) has the molecular formula C14H9BrO4 and a molecular weight of 321.13 g/mol. Its IUPAC name is 4-bromo-3,8-dihydroxy-7-methylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name4-bromo-3,8-dihydroxy-7-methylbenzo[c]chromen-6-one
PubChem CID10358677
Molecular FormulaC14H9BrO4
Molecular Weight321.13 g/mol
Exact Mass319.97
IUPAC Name4-bromo-3,8-dihydroxy-7-methylbenzo[c]chromen-6-one
SMILESCc1c(O)ccc2c1c(=O)oc1c(Br)c(O)ccc12
InChIInChI=1S/C14H9BrO4/c1-6-9(16)4-2-7-8-3-5-10(17)12(15)13(8)19-14(18)11(6)7/h2-5,16-17H,1H3
InChIKeyCLQCURFLKGOFJG-UHFFFAOYSA-N
XLogP3.43
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Urolithin A
CID 5488186
Alternariol
CID 5359485
Alternariol monomethyl ether
CID 5360741
Urolithin B
CID 5380406
D & C Orange No. 5
CID 11689
Urolithin C
CID 60198001
Benzoic acid, 2-(4,5-dibromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)-
CID 72753
3,5-Dibromo-4-[4-hydroxy-3,5-bis(propan-2-yl)phenoxy]benzoic acid
CID 9869395
3,5-Dibromo-4-(4-hydroxy-3-isopropylphenoxy)benzoic acid
CID 9932398
3-hydroxy-4,10-dimethyl-6H-benzo[c]chromen-6-one
CID 10082995
3,8-dihydroxy-4-methyl-6H-benzo[c]chromen-6-one
CID 10331951
3-hydroxy-4,7-dimethyl-6H-benzo[c]chromen-6-one
CID 10399376

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,8-dihydroxy-7-methylbenzo[c]chromen-6-one?
The IUPAC name of 4-bromo-3,8-dihydroxy-7-methylbenzo[c]chromen-6-one (CID 10358677) is 4-bromo-3,8-dihydroxy-7-methylbenzo[c]chromen-6-one.
What is the SMILES notation for 4-bromo-3,8-dihydroxy-7-methylbenzo[c]chromen-6-one?
The canonical SMILES for 4-bromo-3,8-dihydroxy-7-methylbenzo[c]chromen-6-one is Cc1c(O)ccc2c1c(=O)oc1c(Br)c(O)ccc12.
What is the InChIKey of 4-bromo-3,8-dihydroxy-7-methylbenzo[c]chromen-6-one?
The InChIKey is CLQCURFLKGOFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrO4/c1-6-9(16)4-2-7-8-3-5-10(17)12(15)13(8)19-14(18)11(6)7/h2-5,16-17H,1H3.
What are the key properties of 4-bromo-3,8-dihydroxy-7-methylbenzo[c]chromen-6-one?
4-bromo-3,8-dihydroxy-7-methylbenzo[c]chromen-6-one has a molecular weight of 321.13 g/mol, XLogP of 3.43, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,8-dihydroxy-7-methylbenzo[c]chromen-6-one is sourced from PubChem (CID 10358677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).