8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

C16H7BrO3 — CID 137347301

IUPAC8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
SMILESO=C1OC(=O)c2c3ccccc3c(Br)c3cccc1c23
InChIInChI=1S/C16H7BrO3/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15(18)20-16(13)19/h1-7H
InChIKeyLWMIOAWWBMNDHB-UHFFFAOYSA-N
MW327.13 g/mol
LogP4.07
Rot. Bonds

About 8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione (PubChem CID 137347301) has the molecular formula C16H7BrO3 and a molecular weight of 327.13 g/mol. Its IUPAC name is 8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione.

Molecular Properties

Compound Name8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
PubChem CID137347301
Molecular FormulaC16H7BrO3
Molecular Weight327.13 g/mol
Exact Mass325.96
IUPAC Name8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
SMILESO=C1OC(=O)c2c3ccccc3c(Br)c3cccc1c23
InChIInChI=1S/C16H7BrO3/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15(18)20-16(13)19/h1-7H
InChIKeyLWMIOAWWBMNDHB-UHFFFAOYSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
The IUPAC name of 8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione (CID 137347301) is 8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione.
What is the SMILES notation for 8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
The canonical SMILES for 8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione is O=C1OC(=O)c2c3ccccc3c(Br)c3cccc1c23.
What is the InChIKey of 8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
The InChIKey is LWMIOAWWBMNDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrO3/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15(18)20-16(13)19/h1-7H.
What are the key properties of 8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione has a molecular weight of 327.13 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione is sourced from PubChem (CID 137347301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).