3-methyl-1-(4-methyl-1-oxo-1-phenyl-1lambda5-phospholan-3-yl)-2,4-dioxo-1,3-diazinane-5-carbonitrile

C17H20N3O3P — CID 10926017

IUPAC3-methyl-1-(4-methyl-1-oxo-1-phenyl-1lambda5-phospholan-3-yl)-2,4-dioxo-1,3-diazinane-5-carbonitrile
SMILESCC1CP(=O)(c2ccccc2)CC1N1CC(C#N)C(=O)N(C)C1=O
InChIInChI=1S/C17H20N3O3P/c1-12-10-24(23,14-6-4-3-5-7-14)11-15(12)20-9-13(8-18)16(21)19(2)17(20)22/h3-7,12-13,15H,9-11H2,1-2H3
InChIKeyLHYGYMQODSHPFF-UHFFFAOYSA-N
MW345.34 g/mol
LogP1.73
Rot. Bonds2

About 3-methyl-1-(4-methyl-1-oxo-1-phenyl-1lambda5-phospholan-3-yl)-2,4-dioxo-1,3-diazinane-5-carbonitrile

3-methyl-1-(4-methyl-1-oxo-1-phenyl-1lambda5-phospholan-3-yl)-2,4-dioxo-1,3-diazinane-5-carbonitrile (PubChem CID 10926017) has the molecular formula C17H20N3O3P and a molecular weight of 345.34 g/mol. Its IUPAC name is 3-methyl-1-(4-methyl-1-oxo-1-phenyl-1lambda5-phospholan-3-yl)-2,4-dioxo-1,3-diazinane-5-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-(4-methyl-1-oxo-1-phenyl-1lambda5-phospholan-3-yl)-2,4-dioxo-1,3-diazinane-5-carbonitrile
PubChem CID10926017
Molecular FormulaC17H20N3O3P
Molecular Weight345.34 g/mol
Exact Mass345.12
IUPAC Name3-methyl-1-(4-methyl-1-oxo-1-phenyl-1lambda5-phospholan-3-yl)-2,4-dioxo-1,3-diazinane-5-carbonitrile
SMILESCC1CP(=O)(c2ccccc2)CC1N1CC(C#N)C(=O)N(C)C1=O
InChIInChI=1S/C17H20N3O3P/c1-12-10-24(23,14-6-4-3-5-7-14)11-15(12)20-9-13(8-18)16(21)19(2)17(20)22/h3-7,12-13,15H,9-11H2,1-2H3
InChIKeyLHYGYMQODSHPFF-UHFFFAOYSA-N
XLogP1.73
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(diphenylphosphoryl)-1,3-dimethyldihydro-2,4(1H,3H)-pyrimidinedione
CID 2828354
(6S)-6-diphenylphosphoryl-1,3-dimethyl-1,3-diazinane-2,4-dione
CID 694554
(6R)-6-diphenylphosphoryl-1,3-dimethyl-1,3-diazinane-2,4-dione
CID 694557

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methyl-1-oxo-1-phenyl-1lambda5-phospholan-3-yl)-2,4-dioxo-1,3-diazinane-5-carbonitrile?
The IUPAC name of 3-methyl-1-(4-methyl-1-oxo-1-phenyl-1lambda5-phospholan-3-yl)-2,4-dioxo-1,3-diazinane-5-carbonitrile (CID 10926017) is 3-methyl-1-(4-methyl-1-oxo-1-phenyl-1lambda5-phospholan-3-yl)-2,4-dioxo-1,3-diazinane-5-carbonitrile.
What is the SMILES notation for 3-methyl-1-(4-methyl-1-oxo-1-phenyl-1lambda5-phospholan-3-yl)-2,4-dioxo-1,3-diazinane-5-carbonitrile?
The canonical SMILES for 3-methyl-1-(4-methyl-1-oxo-1-phenyl-1lambda5-phospholan-3-yl)-2,4-dioxo-1,3-diazinane-5-carbonitrile is CC1CP(=O)(c2ccccc2)CC1N1CC(C#N)C(=O)N(C)C1=O.
What is the InChIKey of 3-methyl-1-(4-methyl-1-oxo-1-phenyl-1lambda5-phospholan-3-yl)-2,4-dioxo-1,3-diazinane-5-carbonitrile?
The InChIKey is LHYGYMQODSHPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N3O3P/c1-12-10-24(23,14-6-4-3-5-7-14)11-15(12)20-9-13(8-18)16(21)19(2)17(20)22/h3-7,12-13,15H,9-11H2,1-2H3.
What are the key properties of 3-methyl-1-(4-methyl-1-oxo-1-phenyl-1lambda5-phospholan-3-yl)-2,4-dioxo-1,3-diazinane-5-carbonitrile?
3-methyl-1-(4-methyl-1-oxo-1-phenyl-1lambda5-phospholan-3-yl)-2,4-dioxo-1,3-diazinane-5-carbonitrile has a molecular weight of 345.34 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methyl-1-oxo-1-phenyl-1lambda5-phospholan-3-yl)-2,4-dioxo-1,3-diazinane-5-carbonitrile is sourced from PubChem (CID 10926017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).