4-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-1H-quinazolin-2-one

C12H16N2O2 — CID 83858985

IUPAC4-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-1H-quinazolin-2-one
SMILESCC(=O)C(C)c1nc(=O)[nH]c2c1CCCC2
InChIInChI=1S/C12H16N2O2/c1-7(8(2)15)11-9-5-3-4-6-10(9)13-12(16)14-11/h7H,3-6H2,1-2H3,(H,13,14,16)
InChIKeyJKEGWJJWIRVTKP-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.34
Rot. Bonds2

About 4-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-1H-quinazolin-2-one

4-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-1H-quinazolin-2-one (PubChem CID 83858985) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-1H-quinazolin-2-one
PubChem CID83858985
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-1H-quinazolin-2-one
SMILESCC(=O)C(C)c1nc(=O)[nH]c2c1CCCC2
InChIInChI=1S/C12H16N2O2/c1-7(8(2)15)11-9-5-3-4-6-10(9)13-12(16)14-11/h7H,3-6H2,1-2H3,(H,13,14,16)
InChIKeyJKEGWJJWIRVTKP-UHFFFAOYSA-N
XLogP1.34
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-1H-quinazolin-2-one?
The IUPAC name of 4-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-1H-quinazolin-2-one (CID 83858985) is 4-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-1H-quinazolin-2-one.
What is the SMILES notation for 4-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-1H-quinazolin-2-one?
The canonical SMILES for 4-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-1H-quinazolin-2-one is CC(=O)C(C)c1nc(=O)[nH]c2c1CCCC2.
What is the InChIKey of 4-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-1H-quinazolin-2-one?
The InChIKey is JKEGWJJWIRVTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-7(8(2)15)11-9-5-3-4-6-10(9)13-12(16)14-11/h7H,3-6H2,1-2H3,(H,13,14,16).
What are the key properties of 4-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-1H-quinazolin-2-one?
4-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-1H-quinazolin-2-one has a molecular weight of 220.27 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-1H-quinazolin-2-one is sourced from PubChem (CID 83858985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).