4-oxido-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinazolin-4-ium

C11H12N2O — CID 14663052

IUPAC4-oxido-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinazolin-4-ium
SMILES[O-][N+]1=Cc2ccccc2N2CCCC21
InChIInChI=1S/C11H12N2O/c14-13-8-9-4-1-2-5-10(9)12-7-3-6-11(12)13/h1-2,4-5,8,11H,3,6-7H2
InChIKeyBCOIIJQMFZCDBN-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.56
Rot. Bonds

About 4-oxido-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinazolin-4-ium

4-oxido-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinazolin-4-ium (PubChem CID 14663052) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-oxido-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinazolin-4-ium.

Molecular Properties

Compound Name4-oxido-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinazolin-4-ium
PubChem CID14663052
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name4-oxido-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinazolin-4-ium
SMILES[O-][N+]1=Cc2ccccc2N2CCCC21
InChIInChI=1S/C11H12N2O/c14-13-8-9-4-1-2-5-10(9)12-7-3-6-11(12)13/h1-2,4-5,8,11H,3,6-7H2
InChIKeyBCOIIJQMFZCDBN-UHFFFAOYSA-N
XLogP1.56
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole
CID 11744913
4-chloro-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazolin-9-imine
CID 18992332
(7aR)-2-(2-aminophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 99975137
[(2S)-1-(2-fluorophenyl)pyrrolidin-2-yl]methanamine
CID 130691324
4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 135044505
2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one
CID 123747004
[1-[2-(aminomethyl)phenyl]pyrrolidin-2-yl]methanol
CID 61407421
2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 3127917
(3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine
CID 162399147
[1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanamine
CID 62592985
4-(4-bromophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline
CID 25188277
2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)phenyl]ethanamine
CID 65322647

Frequently Asked Questions

What is the IUPAC name of 4-oxido-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinazolin-4-ium?
The IUPAC name of 4-oxido-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinazolin-4-ium (CID 14663052) is 4-oxido-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinazolin-4-ium.
What is the SMILES notation for 4-oxido-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinazolin-4-ium?
The canonical SMILES for 4-oxido-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinazolin-4-ium is [O-][N+]1=Cc2ccccc2N2CCCC21.
What is the InChIKey of 4-oxido-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinazolin-4-ium?
The InChIKey is BCOIIJQMFZCDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c14-13-8-9-4-1-2-5-10(9)12-7-3-6-11(12)13/h1-2,4-5,8,11H,3,6-7H2.
What are the key properties of 4-oxido-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinazolin-4-ium?
4-oxido-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinazolin-4-ium has a molecular weight of 188.23 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxido-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinazolin-4-ium is sourced from PubChem (CID 14663052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).