5-chloro-2-(diethoxymethyl)-4aH-quinazolin-4-one

C13H15ClN2O3 — CID 77218591

IUPAC5-chloro-2-(diethoxymethyl)-4aH-quinazolin-4-one
SMILESCCOC(OCC)C1=NC(=O)C2C(Cl)=CC=CC2=N1
InChIInChI=1S/C13H15ClN2O3/c1-3-18-13(19-4-2)11-15-9-7-5-6-8(14)10(9)12(17)16-11/h5-7,10,13H,3-4H2,1-2H3
InChIKeyDALLIGIKSOIQCB-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.07
Rot. Bonds5

About 5-chloro-2-(diethoxymethyl)-4aH-quinazolin-4-one

5-chloro-2-(diethoxymethyl)-4aH-quinazolin-4-one (PubChem CID 77218591) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 5-chloro-2-(diethoxymethyl)-4aH-quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-(diethoxymethyl)-4aH-quinazolin-4-one
PubChem CID77218591
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name5-chloro-2-(diethoxymethyl)-4aH-quinazolin-4-one
SMILESCCOC(OCC)C1=NC(=O)C2C(Cl)=CC=CC2=N1
InChIInChI=1S/C13H15ClN2O3/c1-3-18-13(19-4-2)11-15-9-7-5-6-8(14)10(9)12(17)16-11/h5-7,10,13H,3-4H2,1-2H3
InChIKeyDALLIGIKSOIQCB-UHFFFAOYSA-N
XLogP2.07
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(diethoxymethyl)-4aH-quinazolin-4-one?
The IUPAC name of 5-chloro-2-(diethoxymethyl)-4aH-quinazolin-4-one (CID 77218591) is 5-chloro-2-(diethoxymethyl)-4aH-quinazolin-4-one.
What is the SMILES notation for 5-chloro-2-(diethoxymethyl)-4aH-quinazolin-4-one?
The canonical SMILES for 5-chloro-2-(diethoxymethyl)-4aH-quinazolin-4-one is CCOC(OCC)C1=NC(=O)C2C(Cl)=CC=CC2=N1.
What is the InChIKey of 5-chloro-2-(diethoxymethyl)-4aH-quinazolin-4-one?
The InChIKey is DALLIGIKSOIQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-3-18-13(19-4-2)11-15-9-7-5-6-8(14)10(9)12(17)16-11/h5-7,10,13H,3-4H2,1-2H3.
What are the key properties of 5-chloro-2-(diethoxymethyl)-4aH-quinazolin-4-one?
5-chloro-2-(diethoxymethyl)-4aH-quinazolin-4-one has a molecular weight of 282.73 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(diethoxymethyl)-4aH-quinazolin-4-one is sourced from PubChem (CID 77218591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).