6-amino-3H-quinazolin-4-one

C8H7N3O — CID 135478037

IUPAC6-amino-3H-quinazolin-4-one
SMILESNc1ccc2nc[nH]c(=O)c2c1
InChIInChI=1S/C8H7N3O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,9H2,(H,10,11,12)
InChIKeyMAIZCACENPZNCN-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.51
Rot. Bonds

About 6-amino-3H-quinazolin-4-one

6-amino-3H-quinazolin-4-one (PubChem CID 135478037) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 6-amino-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-3H-quinazolin-4-one
PubChem CID135478037
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name6-amino-3H-quinazolin-4-one
SMILESNc1ccc2nc[nH]c(=O)c2c1
InChIInChI=1S/C8H7N3O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,9H2,(H,10,11,12)
InChIKeyMAIZCACENPZNCN-UHFFFAOYSA-N
XLogP0.51
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3H-quinazolin-4-one?
The IUPAC name of 6-amino-3H-quinazolin-4-one (CID 135478037) is 6-amino-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-3H-quinazolin-4-one is Nc1ccc2nc[nH]c(=O)c2c1.
What is the InChIKey of 6-amino-3H-quinazolin-4-one?
The InChIKey is MAIZCACENPZNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,9H2,(H,10,11,12).
What are the key properties of 6-amino-3H-quinazolin-4-one?
6-amino-3H-quinazolin-4-one has a molecular weight of 161.16 g/mol, XLogP of 0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3H-quinazolin-4-one is sourced from PubChem (CID 135478037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).