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

C9H8N2O2 — CID 76651581

IUPAC7-(hydroxymethyl)-4aH-quinazolin-4-one
SMILESO=C1N=CN=C2C=C(CO)C=CC12
InChIInChI=1S/C9H8N2O2/c12-4-6-1-2-7-8(3-6)10-5-11-9(7)13/h1-3,5,7,12H,4H2
InChIKeyUKFDMWHPSQUIIV-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.10
Rot. Bonds1

About 7-(hydroxymethyl)-4aH-quinazolin-4-one

7-(hydroxymethyl)-4aH-quinazolin-4-one (PubChem CID 76651581) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 7-(hydroxymethyl)-4aH-quinazolin-4-one.

Molecular Properties

Compound Name7-(hydroxymethyl)-4aH-quinazolin-4-one
PubChem CID76651581
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name7-(hydroxymethyl)-4aH-quinazolin-4-one
SMILESO=C1N=CN=C2C=C(CO)C=CC12
InChIInChI=1S/C9H8N2O2/c12-4-6-1-2-7-8(3-6)10-5-11-9(7)13/h1-3,5,7,12H,4H2
InChIKeyUKFDMWHPSQUIIV-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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Related Compounds

7-(hydroxymethyl)-6-methyl-4aH-quinazolin-4-one
CID 76759373
4-oxo-4aH-quinazoline-6-carboxylic acid
CID 71650412
6-hydroxy-4aH-quinazolin-4-one
CID 71650449
6-(hydroxymethyl)-8aH-isoquinolin-1-one
CID 74675860
4-oxo-4aH-quinazoline-7-carboxylic acid
CID 76844855
7-(3-hydroxypropoxy)-4aH-quinazolin-4-one
CID 77519954

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-4aH-quinazolin-4-one?
The IUPAC name of 7-(hydroxymethyl)-4aH-quinazolin-4-one (CID 76651581) is 7-(hydroxymethyl)-4aH-quinazolin-4-one.
What is the SMILES notation for 7-(hydroxymethyl)-4aH-quinazolin-4-one?
The canonical SMILES for 7-(hydroxymethyl)-4aH-quinazolin-4-one is O=C1N=CN=C2C=C(CO)C=CC12.
What is the InChIKey of 7-(hydroxymethyl)-4aH-quinazolin-4-one?
The InChIKey is UKFDMWHPSQUIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c12-4-6-1-2-7-8(3-6)10-5-11-9(7)13/h1-3,5,7,12H,4H2.
What are the key properties of 7-(hydroxymethyl)-4aH-quinazolin-4-one?
7-(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 7-(hydroxymethyl)-4aH-quinazolin-4-one is sourced from PubChem (CID 76651581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).