3-benzyl-2-methyl-6-(4-nitrophenyl)-4H-1,3,2λ5-oxazaphosphinine 2-oxide

C17H17N2O4P — CID 15984656

IUPAC3-benzyl-2-methyl-6-(4-nitrophenyl)-4H-1,3,2λ5-oxazaphosphinine 2-oxide
SMILESCP1(=O)OC(c2ccc([N+](=O)[O-])cc2)=CCN1Cc1ccccc1
InChIInChI=1S/C17H17N2O4P/c1-24(22)18(13-14-5-3-2-4-6-14)12-11-17(23-24)15-7-9-16(10-8-15)19(20)21/h2-11H,12-13H2,1H3
InChIKeyHORSMXURLQIDPD-UHFFFAOYSA-N
MW344.31 g/mol
LogP4.29
Rot. Bonds4

About 3-benzyl-2-methyl-6-(4-nitrophenyl)-4H-1,3,2λ5-oxazaphosphinine 2-oxide

3-benzyl-2-methyl-6-(4-nitrophenyl)-4H-1,3,2λ5-oxazaphosphinine 2-oxide (PubChem CID 15984656) has the molecular formula C17H17N2O4P and a molecular weight of 344.31 g/mol. Its IUPAC name is 3-benzyl-2-methyl-6-(4-nitrophenyl)-4H-1,3,2λ5-oxazaphosphinine 2-oxide.

Molecular Properties

Compound Name3-benzyl-2-methyl-6-(4-nitrophenyl)-4H-1,3,2λ5-oxazaphosphinine 2-oxide
PubChem CID15984656
Molecular FormulaC17H17N2O4P
Molecular Weight344.31 g/mol
Exact Mass344.09
IUPAC Name3-benzyl-2-methyl-6-(4-nitrophenyl)-4H-1,3,2λ5-oxazaphosphinine 2-oxide
SMILESCP1(=O)OC(c2ccc([N+](=O)[O-])cc2)=CCN1Cc1ccccc1
InChIInChI=1S/C17H17N2O4P/c1-24(22)18(13-14-5-3-2-4-6-14)12-11-17(23-24)15-7-9-16(10-8-15)19(20)21/h2-11H,12-13H2,1H3
InChIKeyHORSMXURLQIDPD-UHFFFAOYSA-N
XLogP4.29
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methyl-6-(4-nitrophenyl)-4H-1,3,2λ5-oxazaphosphinine 2-oxide?
The IUPAC name of 3-benzyl-2-methyl-6-(4-nitrophenyl)-4H-1,3,2λ5-oxazaphosphinine 2-oxide (CID 15984656) is 3-benzyl-2-methyl-6-(4-nitrophenyl)-4H-1,3,2λ5-oxazaphosphinine 2-oxide.
What is the SMILES notation for 3-benzyl-2-methyl-6-(4-nitrophenyl)-4H-1,3,2λ5-oxazaphosphinine 2-oxide?
The canonical SMILES for 3-benzyl-2-methyl-6-(4-nitrophenyl)-4H-1,3,2λ5-oxazaphosphinine 2-oxide is CP1(=O)OC(c2ccc([N+](=O)[O-])cc2)=CCN1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-methyl-6-(4-nitrophenyl)-4H-1,3,2λ5-oxazaphosphinine 2-oxide?
The InChIKey is HORSMXURLQIDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2O4P/c1-24(22)18(13-14-5-3-2-4-6-14)12-11-17(23-24)15-7-9-16(10-8-15)19(20)21/h2-11H,12-13H2,1H3.
What are the key properties of 3-benzyl-2-methyl-6-(4-nitrophenyl)-4H-1,3,2λ5-oxazaphosphinine 2-oxide?
3-benzyl-2-methyl-6-(4-nitrophenyl)-4H-1,3,2λ5-oxazaphosphinine 2-oxide has a molecular weight of 344.31 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methyl-6-(4-nitrophenyl)-4H-1,3,2λ5-oxazaphosphinine 2-oxide is sourced from PubChem (CID 15984656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).