2-amino-1-oxo-2,3-dihydroquinazolin-1-ium-4-one

C8H8N3O2+ — CID 6332269

IUPAC2-amino-1-oxo-2,3-dihydroquinazolin-1-ium-4-one
SMILESNC1NC(=O)c2ccccc2[N+]1=O
InChIInChI=1S/C8H7N3O2/c9-8-10-7(12)5-3-1-2-4-6(5)11(8)13/h1-4,8H,9H2/p+1
InChIKeyPSCHFXMKTCGEBM-UHFFFAOYSA-O
MW178.17 g/mol
LogP0.08
Rot. Bonds

About 2-amino-1-oxo-2,3-dihydroquinazolin-1-ium-4-one

2-amino-1-oxo-2,3-dihydroquinazolin-1-ium-4-one (PubChem CID 6332269) has the molecular formula C8H8N3O2+ and a molecular weight of 178.17 g/mol. Its IUPAC name is 2-amino-1-oxo-2,3-dihydroquinazolin-1-ium-4-one.

Molecular Properties

Compound Name2-amino-1-oxo-2,3-dihydroquinazolin-1-ium-4-one
PubChem CID6332269
Molecular FormulaC8H8N3O2+
Molecular Weight178.17 g/mol
Exact Mass178.06
IUPAC Name2-amino-1-oxo-2,3-dihydroquinazolin-1-ium-4-one
SMILESNC1NC(=O)c2ccccc2[N+]1=O
InChIInChI=1S/C8H7N3O2/c9-8-10-7(12)5-3-1-2-4-6(5)11(8)13/h1-4,8H,9H2/p+1
InChIKeyPSCHFXMKTCGEBM-UHFFFAOYSA-O
XLogP0.08
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-oxo-2,3-dihydroquinazolin-1-ium-4-one?
The IUPAC name of 2-amino-1-oxo-2,3-dihydroquinazolin-1-ium-4-one (CID 6332269) is 2-amino-1-oxo-2,3-dihydroquinazolin-1-ium-4-one.
What is the SMILES notation for 2-amino-1-oxo-2,3-dihydroquinazolin-1-ium-4-one?
The canonical SMILES for 2-amino-1-oxo-2,3-dihydroquinazolin-1-ium-4-one is NC1NC(=O)c2ccccc2[N+]1=O.
What is the InChIKey of 2-amino-1-oxo-2,3-dihydroquinazolin-1-ium-4-one?
The InChIKey is PSCHFXMKTCGEBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7N3O2/c9-8-10-7(12)5-3-1-2-4-6(5)11(8)13/h1-4,8H,9H2/p+1.
What are the key properties of 2-amino-1-oxo-2,3-dihydroquinazolin-1-ium-4-one?
2-amino-1-oxo-2,3-dihydroquinazolin-1-ium-4-one has a molecular weight of 178.17 g/mol, XLogP of 0.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-oxo-2,3-dihydroquinazolin-1-ium-4-one is sourced from PubChem (CID 6332269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).