1-(3-iodo-2-methylphenyl)-1,3-diazinan-2-one

C11H13IN2O — CID 130498007

IUPAC1-(3-iodo-2-methylphenyl)-1,3-diazinan-2-one
SMILESCc1c(I)cccc1N1CCCNC1=O
InChIInChI=1S/C11H13IN2O/c1-8-9(12)4-2-5-10(8)14-7-3-6-13-11(14)15/h2,4-5H,3,6-7H2,1H3,(H,13,15)
InChIKeyLVOVOLHMPKHBQC-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.52
Rot. Bonds1

About 1-(3-iodo-2-methylphenyl)-1,3-diazinan-2-one

1-(3-iodo-2-methylphenyl)-1,3-diazinan-2-one (PubChem CID 130498007) has the molecular formula C11H13IN2O and a molecular weight of 316.14 g/mol. Its IUPAC name is 1-(3-iodo-2-methylphenyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-(3-iodo-2-methylphenyl)-1,3-diazinan-2-one
PubChem CID130498007
Molecular FormulaC11H13IN2O
Molecular Weight316.14 g/mol
Exact Mass316.01
IUPAC Name1-(3-iodo-2-methylphenyl)-1,3-diazinan-2-one
SMILESCc1c(I)cccc1N1CCCNC1=O
InChIInChI=1S/C11H13IN2O/c1-8-9(12)4-2-5-10(8)14-7-3-6-13-11(14)15/h2,4-5H,3,6-7H2,1H3,(H,13,15)
InChIKeyLVOVOLHMPKHBQC-UHFFFAOYSA-N
XLogP2.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-iodo-2-methylphenyl)pyrrolidin-2-one
CID 130498002
2-methyl-6-(2-oxo-1,3-diazinan-1-yl)benzonitrile
CID 107802145
1-(2,3-difluorophenyl)-1,3-diazinan-2-one
CID 115370970
5-[2-methyl-3-(2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carbaldehyde
CID 169334453
1-[2-(hydroxymethyl)phenyl]-1,3-diazinan-2-one
CID 104549285
1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one
CID 117014427
1-[2-[1-(methylamino)ethyl]phenyl]-1,3-diazinan-2-one
CID 65295411
1-(2-fluoro-4-methylphenyl)-1,3-diazinan-2-one
CID 58845355
1-(5-fluoro-2-methylphenyl)-1,3-diazinan-2-one
CID 115370846
1-(2-benzylphenyl)-1,3-diazinan-2-one
CID 115370897
1-(2-phenoxyphenyl)-1,3-diazinan-2-one
CID 115370899
3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile
CID 66731945

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-2-methylphenyl)-1,3-diazinan-2-one?
The IUPAC name of 1-(3-iodo-2-methylphenyl)-1,3-diazinan-2-one (CID 130498007) is 1-(3-iodo-2-methylphenyl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-(3-iodo-2-methylphenyl)-1,3-diazinan-2-one?
The canonical SMILES for 1-(3-iodo-2-methylphenyl)-1,3-diazinan-2-one is Cc1c(I)cccc1N1CCCNC1=O.
What is the InChIKey of 1-(3-iodo-2-methylphenyl)-1,3-diazinan-2-one?
The InChIKey is LVOVOLHMPKHBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O/c1-8-9(12)4-2-5-10(8)14-7-3-6-13-11(14)15/h2,4-5H,3,6-7H2,1H3,(H,13,15).
What are the key properties of 1-(3-iodo-2-methylphenyl)-1,3-diazinan-2-one?
1-(3-iodo-2-methylphenyl)-1,3-diazinan-2-one has a molecular weight of 316.14 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-2-methylphenyl)-1,3-diazinan-2-one is sourced from PubChem (CID 130498007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).