2-chloro-7-methoxy-3-(2-oxopropyl)quinazolin-4-one

C12H11ClN2O3 — CID 117264209

IUPAC2-chloro-7-methoxy-3-(2-oxopropyl)quinazolin-4-one
SMILESCOc1ccc2c(=O)n(CC(C)=O)c(Cl)nc2c1
InChIInChI=1S/C12H11ClN2O3/c1-7(16)6-15-11(17)9-4-3-8(18-2)5-10(9)14-12(15)13/h3-5H,6H2,1-2H3
InChIKeyXPJLBWGIYYVWOW-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.65
Rot. Bonds3

About 2-chloro-7-methoxy-3-(2-oxopropyl)quinazolin-4-one

2-chloro-7-methoxy-3-(2-oxopropyl)quinazolin-4-one (PubChem CID 117264209) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 2-chloro-7-methoxy-3-(2-oxopropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-chloro-7-methoxy-3-(2-oxopropyl)quinazolin-4-one
PubChem CID117264209
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name2-chloro-7-methoxy-3-(2-oxopropyl)quinazolin-4-one
SMILESCOc1ccc2c(=O)n(CC(C)=O)c(Cl)nc2c1
InChIInChI=1S/C12H11ClN2O3/c1-7(16)6-15-11(17)9-4-3-8(18-2)5-10(9)14-12(15)13/h3-5H,6H2,1-2H3
InChIKeyXPJLBWGIYYVWOW-UHFFFAOYSA-N
XLogP1.65
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methoxy-3-(2-oxopropyl)quinazolin-4-one?
The IUPAC name of 2-chloro-7-methoxy-3-(2-oxopropyl)quinazolin-4-one (CID 117264209) is 2-chloro-7-methoxy-3-(2-oxopropyl)quinazolin-4-one.
What is the SMILES notation for 2-chloro-7-methoxy-3-(2-oxopropyl)quinazolin-4-one?
The canonical SMILES for 2-chloro-7-methoxy-3-(2-oxopropyl)quinazolin-4-one is COc1ccc2c(=O)n(CC(C)=O)c(Cl)nc2c1.
What is the InChIKey of 2-chloro-7-methoxy-3-(2-oxopropyl)quinazolin-4-one?
The InChIKey is XPJLBWGIYYVWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-7(16)6-15-11(17)9-4-3-8(18-2)5-10(9)14-12(15)13/h3-5H,6H2,1-2H3.
What are the key properties of 2-chloro-7-methoxy-3-(2-oxopropyl)quinazolin-4-one?
2-chloro-7-methoxy-3-(2-oxopropyl)quinazolin-4-one has a molecular weight of 266.68 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methoxy-3-(2-oxopropyl)quinazolin-4-one is sourced from PubChem (CID 117264209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).