5-methoxy-4aH-quinazolin-4-one

C9H8N2O2 — CID 73158329

IUPAC5-methoxy-4aH-quinazolin-4-one
SMILESCOC1=CC=CC2=NC=NC(=O)C12
InChIInChI=1S/C9H8N2O2/c1-13-7-4-2-3-6-8(7)9(12)11-5-10-6/h2-5,8H,1H3
InChIKeyPBZMNWWNINSGQR-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.71
Rot. Bonds1

About 5-methoxy-4aH-quinazolin-4-one

5-methoxy-4aH-quinazolin-4-one (PubChem CID 73158329) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 5-methoxy-4aH-quinazolin-4-one.

Molecular Properties

Compound Name5-methoxy-4aH-quinazolin-4-one
PubChem CID73158329
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name5-methoxy-4aH-quinazolin-4-one
SMILESCOC1=CC=CC2=NC=NC(=O)C12
InChIInChI=1S/C9H8N2O2/c1-13-7-4-2-3-6-8(7)9(12)11-5-10-6/h2-5,8H,1H3
InChIKeyPBZMNWWNINSGQR-UHFFFAOYSA-N
XLogP0.71
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4aH-quinazolin-4-one;ethane
CID 91370699
5,7-dimethoxy-4aH-quinazolin-4-one
CID 73158327
2-methoxy-4aH-quinazolin-4-one
CID 76845210
7-methoxy-4aH-quinazolin-4-one
CID 76845686
6-ethoxy-4aH-quinazolin-4-one
CID 77620783
4-methoxy-3-(3-methylbut-2-enyl)-3H-quinolin-2-one
CID 85093113
2-chloro-5,7-dimethoxy-4aH-quinazolin-4-one
CID 168006207

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4aH-quinazolin-4-one?
The IUPAC name of 5-methoxy-4aH-quinazolin-4-one (CID 73158329) is 5-methoxy-4aH-quinazolin-4-one.
What is the SMILES notation for 5-methoxy-4aH-quinazolin-4-one?
The canonical SMILES for 5-methoxy-4aH-quinazolin-4-one is COC1=CC=CC2=NC=NC(=O)C12.
What is the InChIKey of 5-methoxy-4aH-quinazolin-4-one?
The InChIKey is PBZMNWWNINSGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-13-7-4-2-3-6-8(7)9(12)11-5-10-6/h2-5,8H,1H3.
What are the key properties of 5-methoxy-4aH-quinazolin-4-one?
5-methoxy-4aH-quinazolin-4-one has a molecular weight of 176.17 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4aH-quinazolin-4-one is sourced from PubChem (CID 73158329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).