diethoxy(oxo)phosphanium;1-N-methyl-4-nitronaphthalene-1,2-diamine

C15H21N3O5P+ — CID 174299484

IUPACdiethoxy(oxo)phosphanium;1-N-methyl-4-nitronaphthalene-1,2-diamine
SMILESCCO[P+](=O)OCC.CNc1c(N)cc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C11H11N3O2.C4H10O3P/c1-13-11-8-5-3-2-4-7(8)10(14(15)16)6-9(11)12;1-3-6-8(5)7-4-2/h2-6,13H,12H2,1H3;3-4H2,1-2H3/q;+1
InChIKeyDUCXWSANPFMBFE-UHFFFAOYSA-N
MW354.32 g/mol
LogP4.09
Rot. Bonds6

About diethoxy(oxo)phosphanium;1-N-methyl-4-nitronaphthalene-1,2-diamine

diethoxy(oxo)phosphanium;1-N-methyl-4-nitronaphthalene-1,2-diamine (PubChem CID 174299484) has the molecular formula C15H21N3O5P+ and a molecular weight of 354.32 g/mol. Its IUPAC name is diethoxy(oxo)phosphanium;1-N-methyl-4-nitronaphthalene-1,2-diamine.

Molecular Properties

Compound Namediethoxy(oxo)phosphanium;1-N-methyl-4-nitronaphthalene-1,2-diamine
PubChem CID174299484
Molecular FormulaC15H21N3O5P+
Molecular Weight354.32 g/mol
Exact Mass354.12
IUPAC Namediethoxy(oxo)phosphanium;1-N-methyl-4-nitronaphthalene-1,2-diamine
SMILESCCO[P+](=O)OCC.CNc1c(N)cc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C11H11N3O2.C4H10O3P/c1-13-11-8-5-3-2-4-7(8)10(14(15)16)6-9(11)12;1-3-6-8(5)7-4-2/h2-6,13H,12H2,1H3;3-4H2,1-2H3/q;+1
InChIKeyDUCXWSANPFMBFE-UHFFFAOYSA-N
XLogP4.09
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 diethoxy(oxo)phosphanium;1-N-methyl-4-nitronaphthalene-1,2-diamine?
The IUPAC name of diethoxy(oxo)phosphanium;1-N-methyl-4-nitronaphthalene-1,2-diamine (CID 174299484) is diethoxy(oxo)phosphanium;1-N-methyl-4-nitronaphthalene-1,2-diamine.
What is the SMILES notation for diethoxy(oxo)phosphanium;1-N-methyl-4-nitronaphthalene-1,2-diamine?
The canonical SMILES for diethoxy(oxo)phosphanium;1-N-methyl-4-nitronaphthalene-1,2-diamine is CCO[P+](=O)OCC.CNc1c(N)cc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of diethoxy(oxo)phosphanium;1-N-methyl-4-nitronaphthalene-1,2-diamine?
The InChIKey is DUCXWSANPFMBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2.C4H10O3P/c1-13-11-8-5-3-2-4-7(8)10(14(15)16)6-9(11)12;1-3-6-8(5)7-4-2/h2-6,13H,12H2,1H3;3-4H2,1-2H3/q;+1.
What are the key properties of diethoxy(oxo)phosphanium;1-N-methyl-4-nitronaphthalene-1,2-diamine?
diethoxy(oxo)phosphanium;1-N-methyl-4-nitronaphthalene-1,2-diamine has a molecular weight of 354.32 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy(oxo)phosphanium;1-N-methyl-4-nitronaphthalene-1,2-diamine is sourced from PubChem (CID 174299484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).