2-methylspiro[aziridin-1-ium-1,3'-quinazolin-3-ium]-4'-one

C11H11N2O+ — CID 91290993

IUPAC2-methylspiro[aziridin-1-ium-1,3'-quinazolin-3-ium]-4'-one
SMILESCC1C[N+]12C=Nc1ccccc1C2=O
InChIInChI=1S/C11H11N2O/c1-8-6-13(8)7-12-10-5-3-2-4-9(10)11(13)14/h2-5,7-8H,6H2,1H3/q+1
InChIKeyIOARQEWABNZCJE-UHFFFAOYSA-N
MW187.22 g/mol
LogP1.72
Rot. Bonds

About 2-methylspiro[aziridin-1-ium-1,3'-quinazolin-3-ium]-4'-one

2-methylspiro[aziridin-1-ium-1,3'-quinazolin-3-ium]-4'-one (PubChem CID 91290993) has the molecular formula C11H11N2O+ and a molecular weight of 187.22 g/mol. Its IUPAC name is 2-methylspiro[aziridin-1-ium-1,3'-quinazolin-3-ium]-4'-one.

Molecular Properties

Compound Name2-methylspiro[aziridin-1-ium-1,3'-quinazolin-3-ium]-4'-one
PubChem CID91290993
Molecular FormulaC11H11N2O+
Molecular Weight187.22 g/mol
Exact Mass187.09
IUPAC Name2-methylspiro[aziridin-1-ium-1,3'-quinazolin-3-ium]-4'-one
SMILESCC1C[N+]12C=Nc1ccccc1C2=O
InChIInChI=1S/C11H11N2O/c1-8-6-13(8)7-12-10-5-3-2-4-9(10)11(13)14/h2-5,7-8H,6H2,1H3/q+1
InChIKeyIOARQEWABNZCJE-UHFFFAOYSA-N
XLogP1.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylspiro[aziridin-1-ium-1,3'-quinazolin-3-ium]-4'-one?
The IUPAC name of 2-methylspiro[aziridin-1-ium-1,3'-quinazolin-3-ium]-4'-one (CID 91290993) is 2-methylspiro[aziridin-1-ium-1,3'-quinazolin-3-ium]-4'-one.
What is the SMILES notation for 2-methylspiro[aziridin-1-ium-1,3'-quinazolin-3-ium]-4'-one?
The canonical SMILES for 2-methylspiro[aziridin-1-ium-1,3'-quinazolin-3-ium]-4'-one is CC1C[N+]12C=Nc1ccccc1C2=O.
What is the InChIKey of 2-methylspiro[aziridin-1-ium-1,3'-quinazolin-3-ium]-4'-one?
The InChIKey is IOARQEWABNZCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N2O/c1-8-6-13(8)7-12-10-5-3-2-4-9(10)11(13)14/h2-5,7-8H,6H2,1H3/q+1.
What are the key properties of 2-methylspiro[aziridin-1-ium-1,3'-quinazolin-3-ium]-4'-one?
2-methylspiro[aziridin-1-ium-1,3'-quinazolin-3-ium]-4'-one has a molecular weight of 187.22 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylspiro[aziridin-1-ium-1,3'-quinazolin-3-ium]-4'-one is sourced from PubChem (CID 91290993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).