6-benzyl-2,4-dimethyl-3-phenoxy-1H-1,2,4,5,3λ5-tetrazaphosphinine 3-oxide

C16H19N4O2P — CID 23421418

IUPAC6-benzyl-2,4-dimethyl-3-phenoxy-1H-1,2,4,5,3λ5-tetrazaphosphinine 3-oxide
SMILESCN1N=C(Cc2ccccc2)NN(C)P1(=O)Oc1ccccc1
InChIInChI=1S/C16H19N4O2P/c1-19-17-16(13-14-9-5-3-6-10-14)18-20(2)23(19,21)22-15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,17,18)
InChIKeyOMWPBVMLPKTTQB-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.11
Rot. Bonds4

About 6-benzyl-2,4-dimethyl-3-phenoxy-1H-1,2,4,5,3λ5-tetrazaphosphinine 3-oxide

6-benzyl-2,4-dimethyl-3-phenoxy-1H-1,2,4,5,3λ5-tetrazaphosphinine 3-oxide (PubChem CID 23421418) has the molecular formula C16H19N4O2P and a molecular weight of 330.33 g/mol. Its IUPAC name is 6-benzyl-2,4-dimethyl-3-phenoxy-1H-1,2,4,5,3λ5-tetrazaphosphinine 3-oxide.

Molecular Properties

Compound Name6-benzyl-2,4-dimethyl-3-phenoxy-1H-1,2,4,5,3λ5-tetrazaphosphinine 3-oxide
PubChem CID23421418
Molecular FormulaC16H19N4O2P
Molecular Weight330.33 g/mol
Exact Mass330.12
IUPAC Name6-benzyl-2,4-dimethyl-3-phenoxy-1H-1,2,4,5,3λ5-tetrazaphosphinine 3-oxide
SMILESCN1N=C(Cc2ccccc2)NN(C)P1(=O)Oc1ccccc1
InChIInChI=1S/C16H19N4O2P/c1-19-17-16(13-14-9-5-3-6-10-14)18-20(2)23(19,21)22-15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,17,18)
InChIKeyOMWPBVMLPKTTQB-UHFFFAOYSA-N
XLogP3.11
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2,4-dimethyl-3-phenoxy-1H-1,2,4,5,3λ5-tetrazaphosphinine 3-oxide?
The IUPAC name of 6-benzyl-2,4-dimethyl-3-phenoxy-1H-1,2,4,5,3λ5-tetrazaphosphinine 3-oxide (CID 23421418) is 6-benzyl-2,4-dimethyl-3-phenoxy-1H-1,2,4,5,3λ5-tetrazaphosphinine 3-oxide.
What is the SMILES notation for 6-benzyl-2,4-dimethyl-3-phenoxy-1H-1,2,4,5,3λ5-tetrazaphosphinine 3-oxide?
The canonical SMILES for 6-benzyl-2,4-dimethyl-3-phenoxy-1H-1,2,4,5,3λ5-tetrazaphosphinine 3-oxide is CN1N=C(Cc2ccccc2)NN(C)P1(=O)Oc1ccccc1.
What is the InChIKey of 6-benzyl-2,4-dimethyl-3-phenoxy-1H-1,2,4,5,3λ5-tetrazaphosphinine 3-oxide?
The InChIKey is OMWPBVMLPKTTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N4O2P/c1-19-17-16(13-14-9-5-3-6-10-14)18-20(2)23(19,21)22-15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,17,18).
What are the key properties of 6-benzyl-2,4-dimethyl-3-phenoxy-1H-1,2,4,5,3λ5-tetrazaphosphinine 3-oxide?
6-benzyl-2,4-dimethyl-3-phenoxy-1H-1,2,4,5,3λ5-tetrazaphosphinine 3-oxide has a molecular weight of 330.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2,4-dimethyl-3-phenoxy-1H-1,2,4,5,3λ5-tetrazaphosphinine 3-oxide is sourced from PubChem (CID 23421418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).