2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione

C21H13N2O2+ — CID 102007402

IUPAC2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2c[n+]3ccccc3cc2c1
InChIInChI=1S/C21H13N2O2/c24-20-18-6-1-2-7-19(18)21(25)23(20)17-9-8-14-13-22-10-4-3-5-16(22)11-15(14)12-17/h1-13H/q+1
InChIKeyBXVRABCGFUXRAY-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.38
Rot. Bonds1

About 2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione

2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione (PubChem CID 102007402) has the molecular formula C21H13N2O2+ and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione.

Molecular Properties

Compound Name2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione
PubChem CID102007402
Molecular FormulaC21H13N2O2+
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2c[n+]3ccccc3cc2c1
InChIInChI=1S/C21H13N2O2/c24-20-18-6-1-2-7-19(18)21(25)23(20)17-9-8-14-13-22-10-4-3-5-16(22)11-15(14)12-17/h1-13H/q+1
InChIKeyBXVRABCGFUXRAY-UHFFFAOYSA-N
XLogP3.38
TPSA41.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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

2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
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
6,13-dinaphthalen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 132869360
2-(3-chloroisoquinolin-7-yl)isoindole-1,3-dione
CID 168518023
2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione
CID 20755596
5,6-dichloro-2-naphthalen-2-ylisoindole-1,3-dione
CID 683213
2-(9-bromophenanthren-3-yl)isoindole-1,3-dione
CID 168518453
2-naphthalen-2-yl-5-pyrrolidin-1-ylisoindole-1,3-dione
CID 168514746
6-(1,3-dioxoisoindol-2-yl)naphthalene-1,3-disulfonate
CID 168517075
2,5-bis(1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 137429251
4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
[3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
CID 68786038

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione?
The IUPAC name of 2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione (CID 102007402) is 2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione.
What is the SMILES notation for 2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione?
The canonical SMILES for 2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc2c[n+]3ccccc3cc2c1.
What is the InChIKey of 2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione?
The InChIKey is BXVRABCGFUXRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N2O2/c24-20-18-6-1-2-7-19(18)21(25)23(20)17-9-8-14-13-22-10-4-3-5-16(22)11-15(14)12-17/h1-13H/q+1.
What are the key properties of 2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione?
2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione has a molecular weight of 325.35 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione is sourced from PubChem (CID 102007402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).