1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one

C11H13BrN2O — CID 153379314

IUPAC1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1ccc(CBr)cc1
InChIInChI=1S/C11H13BrN2O/c12-8-9-2-4-10(5-3-9)14-7-1-6-13-11(14)15/h2-5H,1,6-8H2,(H,13,15)
InChIKeyFDJJKKYCMOLBKD-UHFFFAOYSA-N
MW269.14 g/mol
LogP2.50
Rot. Bonds2

About 1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one

1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one (PubChem CID 153379314) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one
PubChem CID153379314
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1ccc(CBr)cc1
InChIInChI=1S/C11H13BrN2O/c12-8-9-2-4-10(5-3-9)14-7-1-6-13-11(14)15/h2-5H,1,6-8H2,(H,13,15)
InChIKeyFDJJKKYCMOLBKD-UHFFFAOYSA-N
XLogP2.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one (CID 153379314) is 1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one is O=C1NCCCN1c1ccc(CBr)cc1.
What is the InChIKey of 1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one?
The InChIKey is FDJJKKYCMOLBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c12-8-9-2-4-10(5-3-9)14-7-1-6-13-11(14)15/h2-5H,1,6-8H2,(H,13,15).
What are the key properties of 1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one?
1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one has a molecular weight of 269.14 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 153379314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).