1-[(4-chlorophenyl)methyl]-1,3-diazinan-2-one

C11H13ClN2O — CID 5076487

IUPAC1-[(4-chlorophenyl)methyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN2O/c12-10-4-2-9(3-5-10)8-14-7-1-6-13-11(14)15/h2-5H,1,6-8H2,(H,13,15)
InChIKeyAAAJHRMBUHXWLD-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.26
Rot. Bonds2

About 1-[(4-chlorophenyl)methyl]-1,3-diazinan-2-one

1-[(4-chlorophenyl)methyl]-1,3-diazinan-2-one (PubChem CID 5076487) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1,3-diazinan-2-one
PubChem CID5076487
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name1-[(4-chlorophenyl)methyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN2O/c12-10-4-2-9(3-5-10)8-14-7-1-6-13-11(14)15/h2-5H,1,6-8H2,(H,13,15)
InChIKeyAAAJHRMBUHXWLD-UHFFFAOYSA-N
XLogP2.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1,3-diazinan-2-one (CID 5076487) is 1-[(4-chlorophenyl)methyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1,3-diazinan-2-one is O=C1NCCCN1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1,3-diazinan-2-one?
The InChIKey is AAAJHRMBUHXWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c12-10-4-2-9(3-5-10)8-14-7-1-6-13-11(14)15/h2-5H,1,6-8H2,(H,13,15).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1,3-diazinan-2-one?
1-[(4-chlorophenyl)methyl]-1,3-diazinan-2-one has a molecular weight of 224.69 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1,3-diazinan-2-one is sourced from PubChem (CID 5076487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).