2-(1-nitrobutan-2-yl)-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide

C18H22N3O3P — CID 158241216

IUPAC2-(1-nitrobutan-2-yl)-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide
SMILESCCC(C[N+](=O)[O-])P1(=O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C18H22N3O3P/c1-2-18(15-21(22)23)25(24)19(16-9-5-3-6-10-16)13-14-20(25)17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3
InChIKeyKVCITXBXIZOAFT-UHFFFAOYSA-N
MW359.37 g/mol
LogP4.26
Rot. Bonds6

About 2-(1-nitrobutan-2-yl)-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide

2-(1-nitrobutan-2-yl)-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide (PubChem CID 158241216) has the molecular formula C18H22N3O3P and a molecular weight of 359.37 g/mol. Its IUPAC name is 2-(1-nitrobutan-2-yl)-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide.

Molecular Properties

Compound Name2-(1-nitrobutan-2-yl)-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide
PubChem CID158241216
Molecular FormulaC18H22N3O3P
Molecular Weight359.37 g/mol
Exact Mass359.14
IUPAC Name2-(1-nitrobutan-2-yl)-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide
SMILESCCC(C[N+](=O)[O-])P1(=O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C18H22N3O3P/c1-2-18(15-21(22)23)25(24)19(16-9-5-3-6-10-16)13-14-20(25)17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3
InChIKeyKVCITXBXIZOAFT-UHFFFAOYSA-N
XLogP4.26
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(1-nitrobutan-2-yl)-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide?
The IUPAC name of 2-(1-nitrobutan-2-yl)-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide (CID 158241216) is 2-(1-nitrobutan-2-yl)-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide.
What is the SMILES notation for 2-(1-nitrobutan-2-yl)-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide?
The canonical SMILES for 2-(1-nitrobutan-2-yl)-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide is CCC(C[N+](=O)[O-])P1(=O)N(c2ccccc2)CCN1c1ccccc1.
What is the InChIKey of 2-(1-nitrobutan-2-yl)-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide?
The InChIKey is KVCITXBXIZOAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N3O3P/c1-2-18(15-21(22)23)25(24)19(16-9-5-3-6-10-16)13-14-20(25)17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3.
What are the key properties of 2-(1-nitrobutan-2-yl)-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide?
2-(1-nitrobutan-2-yl)-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide has a molecular weight of 359.37 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-nitrobutan-2-yl)-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide is sourced from PubChem (CID 158241216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).