benzo[b]quinolizin-5-ium-8,9,10-triol bromide

C13H10BrNO3 — CID 157337044

IUPACbenzo[b]quinolizin-5-ium-8,9,10-triol bromide
SMILESOc1cc2c[n+]3ccccc3cc2c(O)c1O.[Br-]
InChIInChI=1S/C13H9NO3.BrH/c15-11-5-8-7-14-4-2-1-3-9(14)6-10(8)12(16)13(11)17;/h1-7,15-16H;1H
InChIKeyBFYKQUZYGBFXBB-UHFFFAOYSA-N
MW308.13 g/mol
LogP-1.30
Rot. Bonds

About benzo[b]quinolizin-5-ium-8,9,10-triol bromide

benzo[b]quinolizin-5-ium-8,9,10-triol bromide (PubChem CID 157337044) has the molecular formula C13H10BrNO3 and a molecular weight of 308.13 g/mol. Its IUPAC name is benzo[b]quinolizin-5-ium-8,9,10-triol bromide.

Molecular Properties

Compound Namebenzo[b]quinolizin-5-ium-8,9,10-triol bromide
PubChem CID157337044
Molecular FormulaC13H10BrNO3
Molecular Weight308.13 g/mol
Exact Mass306.98
IUPAC Namebenzo[b]quinolizin-5-ium-8,9,10-triol bromide
SMILESOc1cc2c[n+]3ccccc3cc2c(O)c1O.[Br-]
InChIInChI=1S/C13H9NO3.BrH/c15-11-5-8-7-14-4-2-1-3-9(14)6-10(8)12(16)13(11)17;/h1-7,15-16H;1H
InChIKeyBFYKQUZYGBFXBB-UHFFFAOYSA-N
XLogP-1.30
TPSA64.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide
CID 160867813
benzo[b]quinolizin-5-ium-8-ol
CID 15281361
4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide
CID 54611068
benzo[b]quinolizin-5-ium-8-amine
CID 15509758
quinolizin-5-ium chloride
CID 19353587
10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate
CID 19047502
quinolizin-5-ium-1,2-diol bromide
CID 595046
3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate
CID 11533154
N-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine
CID 86257749
2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione
CID 102007402
[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-amine bromide
CID 21144753
6-methylnaphthalene-1,2,3-triol
CID 22497955

Frequently Asked Questions

What is the IUPAC name of benzo[b]quinolizin-5-ium-8,9,10-triol bromide?
The IUPAC name of benzo[b]quinolizin-5-ium-8,9,10-triol bromide (CID 157337044) is benzo[b]quinolizin-5-ium-8,9,10-triol bromide.
What is the SMILES notation for benzo[b]quinolizin-5-ium-8,9,10-triol bromide?
The canonical SMILES for benzo[b]quinolizin-5-ium-8,9,10-triol bromide is Oc1cc2c[n+]3ccccc3cc2c(O)c1O.[Br-].
What is the InChIKey of benzo[b]quinolizin-5-ium-8,9,10-triol bromide?
The InChIKey is BFYKQUZYGBFXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.BrH/c15-11-5-8-7-14-4-2-1-3-9(14)6-10(8)12(16)13(11)17;/h1-7,15-16H;1H.
What are the key properties of benzo[b]quinolizin-5-ium-8,9,10-triol bromide?
benzo[b]quinolizin-5-ium-8,9,10-triol bromide has a molecular weight of 308.13 g/mol, XLogP of -1.30, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b]quinolizin-5-ium-8,9,10-triol bromide is sourced from PubChem (CID 157337044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).