10-bromobenzo[b][1,4]benzoxaborinine

C12H8BBrO — CID 91401182

IUPAC10-bromobenzo[b][1,4]benzoxaborinine
SMILESBrB1c2ccccc2Oc2ccccc21
InChIInChI=1S/C12H8BBrO/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
InChIKeyAWIPZVIRESETDT-UHFFFAOYSA-N
MW258.91 g/mol
LogP2.29
Rot. Bonds

About 10-bromobenzo[b][1,4]benzoxaborinine

10-bromobenzo[b][1,4]benzoxaborinine (PubChem CID 91401182) has the molecular formula C12H8BBrO and a molecular weight of 258.91 g/mol. Its IUPAC name is 10-bromobenzo[b][1,4]benzoxaborinine.

Molecular Properties

Compound Name10-bromobenzo[b][1,4]benzoxaborinine
PubChem CID91401182
Molecular FormulaC12H8BBrO
Molecular Weight258.91 g/mol
Exact Mass257.99
IUPAC Name10-bromobenzo[b][1,4]benzoxaborinine
SMILESBrB1c2ccccc2Oc2ccccc21
InChIInChI=1S/C12H8BBrO/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
InChIKeyAWIPZVIRESETDT-UHFFFAOYSA-N
XLogP2.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.91
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane
CID 174614993
11,15-dimethyl-4,22-dioxa-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene
CID 153490994
10-benzo[b][1,4]benzoxaborinin-10-ylphenoxazine
CID 168759672
5-phenyldibenzo-p-dioxin-5-ium
CID 163695245
3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene
CID 123300625
5-bromo-10-chloroboranthrene
CID 153468670
4,10,20,26,36,42-hexaoxa-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene
CID 123214081
5,5'-dibromo-10,10'-spirobi[benzo[b][1]benzoborinine]
CID 155655846
12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 162713674
12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123714623
10-[2-(2-methylphenyl)phenyl]benzo[b][1,4]benzoxaborinine
CID 164748077
9H-xanthene
CID 7107

Frequently Asked Questions

What is the IUPAC name of 10-bromobenzo[b][1,4]benzoxaborinine?
The IUPAC name of 10-bromobenzo[b][1,4]benzoxaborinine (CID 91401182) is 10-bromobenzo[b][1,4]benzoxaborinine.
What is the SMILES notation for 10-bromobenzo[b][1,4]benzoxaborinine?
The canonical SMILES for 10-bromobenzo[b][1,4]benzoxaborinine is BrB1c2ccccc2Oc2ccccc21.
What is the InChIKey of 10-bromobenzo[b][1,4]benzoxaborinine?
The InChIKey is AWIPZVIRESETDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BBrO/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H.
What are the key properties of 10-bromobenzo[b][1,4]benzoxaborinine?
10-bromobenzo[b][1,4]benzoxaborinine has a molecular weight of 258.91 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromobenzo[b][1,4]benzoxaborinine is sourced from PubChem (CID 91401182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).