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

C12H11ClN2O2 — CID 117264191

IUPAC2-chloro-7-methyl-3-(2-oxopropyl)quinazolin-4-one
SMILESCC(=O)Cn1c(Cl)nc2cc(C)ccc2c1=O
InChIInChI=1S/C12H11ClN2O2/c1-7-3-4-9-10(5-7)14-12(13)15(11(9)17)6-8(2)16/h3-5H,6H2,1-2H3
InChIKeyWEWZWZPAPWXVQI-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.95
Rot. Bonds2

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

2-chloro-7-methyl-3-(2-oxopropyl)quinazolin-4-one (PubChem CID 117264191) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 2-chloro-7-methyl-3-(2-oxopropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-chloro-7-methyl-3-(2-oxopropyl)quinazolin-4-one
PubChem CID117264191
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name2-chloro-7-methyl-3-(2-oxopropyl)quinazolin-4-one
SMILESCC(=O)Cn1c(Cl)nc2cc(C)ccc2c1=O
InChIInChI=1S/C12H11ClN2O2/c1-7-3-4-9-10(5-7)14-12(13)15(11(9)17)6-8(2)16/h3-5H,6H2,1-2H3
InChIKeyWEWZWZPAPWXVQI-UHFFFAOYSA-N
XLogP1.95
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-3-(2-oxopropyl)quinazolin-4-one?
The IUPAC name of 2-chloro-7-methyl-3-(2-oxopropyl)quinazolin-4-one (CID 117264191) is 2-chloro-7-methyl-3-(2-oxopropyl)quinazolin-4-one.
What is the SMILES notation for 2-chloro-7-methyl-3-(2-oxopropyl)quinazolin-4-one?
The canonical SMILES for 2-chloro-7-methyl-3-(2-oxopropyl)quinazolin-4-one is CC(=O)Cn1c(Cl)nc2cc(C)ccc2c1=O.
What is the InChIKey of 2-chloro-7-methyl-3-(2-oxopropyl)quinazolin-4-one?
The InChIKey is WEWZWZPAPWXVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-7-3-4-9-10(5-7)14-12(13)15(11(9)17)6-8(2)16/h3-5H,6H2,1-2H3.
What are the key properties of 2-chloro-7-methyl-3-(2-oxopropyl)quinazolin-4-one?
2-chloro-7-methyl-3-(2-oxopropyl)quinazolin-4-one has a molecular weight of 250.69 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-3-(2-oxopropyl)quinazolin-4-one is sourced from PubChem (CID 117264191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).