3-bromoanthra[2,1-b][1]benzofuran

C20H11BrO — CID 89117267

IUPAC3-bromoanthra[2,1-b][1]benzofuran
SMILESBrc1ccc2c(c1)oc1ccc3cc4ccccc4cc3c12
InChIInChI=1S/C20H11BrO/c21-15-6-7-16-19(11-15)22-18-8-5-14-9-12-3-1-2-4-13(12)10-17(14)20(16)18/h1-11H
InChIKeyZSJJGOAFGOLOBZ-UHFFFAOYSA-N
MW347.21 g/mol
LogP6.65
Rot. Bonds

About 3-bromoanthra[2,1-b][1]benzofuran

3-bromoanthra[2,1-b][1]benzofuran (PubChem CID 89117267) has the molecular formula C20H11BrO and a molecular weight of 347.21 g/mol. Its IUPAC name is 3-bromoanthra[2,1-b][1]benzofuran.

Molecular Properties

Compound Name3-bromoanthra[2,1-b][1]benzofuran
PubChem CID89117267
Molecular FormulaC20H11BrO
Molecular Weight347.21 g/mol
Exact Mass346.00
IUPAC Name3-bromoanthra[2,1-b][1]benzofuran
SMILESBrc1ccc2c(c1)oc1ccc3cc4ccccc4cc3c12
InChIInChI=1S/C20H11BrO/c21-15-6-7-16-19(11-15)22-18-8-5-14-9-12-3-1-2-4-13(12)10-17(14)20(16)18/h1-11H
InChIKeyZSJJGOAFGOLOBZ-UHFFFAOYSA-N
XLogP6.65
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.21
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

anthra[2,1-b][1]benzofuran
CID 59403890
7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 155318564
3-bromo-11-chloronaphtho[2,3-b][1]benzofuran
CID 163787145
5,9-dibromonaphtho[2,1-b][1]benzofuran
CID 90263899
8-bromonaphtho[2,3-b][1]benzofuran
CID 154948063
1,7-dibromodibenzofuran
CID 6427988
9,16-dioxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718289
3,6-dibromobenzo[b]triphenylene
CID 155269401
18-bromo-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186602
ethane;naphtho[2,1-b][1]benzofuran;naphtho[2,3-b][1]benzofuran
CID 142369862
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 135252309

Frequently Asked Questions

What is the IUPAC name of 3-bromoanthra[2,1-b][1]benzofuran?
The IUPAC name of 3-bromoanthra[2,1-b][1]benzofuran (CID 89117267) is 3-bromoanthra[2,1-b][1]benzofuran.
What is the SMILES notation for 3-bromoanthra[2,1-b][1]benzofuran?
The canonical SMILES for 3-bromoanthra[2,1-b][1]benzofuran is Brc1ccc2c(c1)oc1ccc3cc4ccccc4cc3c12.
What is the InChIKey of 3-bromoanthra[2,1-b][1]benzofuran?
The InChIKey is ZSJJGOAFGOLOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrO/c21-15-6-7-16-19(11-15)22-18-8-5-14-9-12-3-1-2-4-13(12)10-17(14)20(16)18/h1-11H.
What are the key properties of 3-bromoanthra[2,1-b][1]benzofuran?
3-bromoanthra[2,1-b][1]benzofuran has a molecular weight of 347.21 g/mol, XLogP of 6.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoanthra[2,1-b][1]benzofuran is sourced from PubChem (CID 89117267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).