6-(4-chlorobutanoyl)-3-methyl-1,4-dihydroquinazolin-2-one

C13H15ClN2O2 — CID 105400924

IUPAC6-(4-chlorobutanoyl)-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(=O)CCCCl)ccc2NC1=O
InChIInChI=1S/C13H15ClN2O2/c1-16-8-10-7-9(12(17)3-2-6-14)4-5-11(10)15-13(16)18/h4-5,7H,2-3,6,8H2,1H3,(H,15,18)
InChIKeyVLAFWWXAHGXGAI-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.87
Rot. Bonds4

About 6-(4-chlorobutanoyl)-3-methyl-1,4-dihydroquinazolin-2-one

6-(4-chlorobutanoyl)-3-methyl-1,4-dihydroquinazolin-2-one (PubChem CID 105400924) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 6-(4-chlorobutanoyl)-3-methyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-(4-chlorobutanoyl)-3-methyl-1,4-dihydroquinazolin-2-one
PubChem CID105400924
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name6-(4-chlorobutanoyl)-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(=O)CCCCl)ccc2NC1=O
InChIInChI=1S/C13H15ClN2O2/c1-16-8-10-7-9(12(17)3-2-6-14)4-5-11(10)15-13(16)18/h4-5,7H,2-3,6,8H2,1H3,(H,15,18)
InChIKeyVLAFWWXAHGXGAI-UHFFFAOYSA-N
XLogP2.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobutanoyl)-3-methyl-1,4-dihydroquinazolin-2-one?
The IUPAC name of 6-(4-chlorobutanoyl)-3-methyl-1,4-dihydroquinazolin-2-one (CID 105400924) is 6-(4-chlorobutanoyl)-3-methyl-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 6-(4-chlorobutanoyl)-3-methyl-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 6-(4-chlorobutanoyl)-3-methyl-1,4-dihydroquinazolin-2-one is CN1Cc2cc(C(=O)CCCCl)ccc2NC1=O.
What is the InChIKey of 6-(4-chlorobutanoyl)-3-methyl-1,4-dihydroquinazolin-2-one?
The InChIKey is VLAFWWXAHGXGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-16-8-10-7-9(12(17)3-2-6-14)4-5-11(10)15-13(16)18/h4-5,7H,2-3,6,8H2,1H3,(H,15,18).
What are the key properties of 6-(4-chlorobutanoyl)-3-methyl-1,4-dihydroquinazolin-2-one?
6-(4-chlorobutanoyl)-3-methyl-1,4-dihydroquinazolin-2-one has a molecular weight of 266.73 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobutanoyl)-3-methyl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 105400924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).