2-(hydroxymethyl)-4aH-quinazolin-4-one

C9H8N2O2 — CID 78180554

IUPAC2-(hydroxymethyl)-4aH-quinazolin-4-one
SMILESO=C1N=C(CO)N=C2C=CC=CC12
InChIInChI=1S/C9H8N2O2/c12-5-8-10-7-4-2-1-3-6(7)9(13)11-8/h1-4,6,12H,5H2
InChIKeyYKKHYQUBJOGOQJ-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.10
Rot. Bonds1

About 2-(hydroxymethyl)-4aH-quinazolin-4-one

2-(hydroxymethyl)-4aH-quinazolin-4-one (PubChem CID 78180554) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-4aH-quinazolin-4-one
PubChem CID78180554
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name2-(hydroxymethyl)-4aH-quinazolin-4-one
SMILESO=C1N=C(CO)N=C2C=CC=CC12
InChIInChI=1S/C9H8N2O2/c12-5-8-10-7-4-2-1-3-6(7)9(13)11-8/h1-4,6,12H,5H2
InChIKeyYKKHYQUBJOGOQJ-UHFFFAOYSA-N
XLogP0.10
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4aH-quinazolin-4-one?
The IUPAC name of 2-(hydroxymethyl)-4aH-quinazolin-4-one (CID 78180554) is 2-(hydroxymethyl)-4aH-quinazolin-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-4aH-quinazolin-4-one?
The canonical SMILES for 2-(hydroxymethyl)-4aH-quinazolin-4-one is O=C1N=C(CO)N=C2C=CC=CC12.
What is the InChIKey of 2-(hydroxymethyl)-4aH-quinazolin-4-one?
The InChIKey is YKKHYQUBJOGOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c12-5-8-10-7-4-2-1-3-6(7)9(13)11-8/h1-4,6,12H,5H2.
What are the key properties of 2-(hydroxymethyl)-4aH-quinazolin-4-one?
2-(hydroxymethyl)-4aH-quinazolin-4-one has a molecular weight of 176.17 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4aH-quinazolin-4-one is sourced from PubChem (CID 78180554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).