1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine

C15H20N3O5P — CID 23196366

IUPAC1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine
SMILESCCOP(=O)(CNc1c(N)cc([N+](=O)[O-])c2ccccc12)OCC
InChIInChI=1S/C15H20N3O5P/c1-3-22-24(21,23-4-2)10-17-15-12-8-6-5-7-11(12)14(18(19)20)9-13(15)16/h5-9,17H,3-4,10,16H2,1-2H3
InChIKeyVSOJXDARGWONGI-UHFFFAOYSA-N
MW353.32 g/mol
LogP3.97
Rot. Bonds8

About 1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine

1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine (PubChem CID 23196366) has the molecular formula C15H20N3O5P and a molecular weight of 353.32 g/mol. Its IUPAC name is 1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine.

Molecular Properties

Compound Name1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine
PubChem CID23196366
Molecular FormulaC15H20N3O5P
Molecular Weight353.32 g/mol
Exact Mass353.11
IUPAC Name1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine
SMILESCCOP(=O)(CNc1c(N)cc([N+](=O)[O-])c2ccccc12)OCC
InChIInChI=1S/C15H20N3O5P/c1-3-22-24(21,23-4-2)10-17-15-12-8-6-5-7-11(12)14(18(19)20)9-13(15)16/h5-9,17H,3-4,10,16H2,1-2H3
InChIKeyVSOJXDARGWONGI-UHFFFAOYSA-N
XLogP3.97
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 53.97
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 1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine?
The IUPAC name of 1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine (CID 23196366) is 1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine.
What is the SMILES notation for 1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine?
The canonical SMILES for 1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine is CCOP(=O)(CNc1c(N)cc([N+](=O)[O-])c2ccccc12)OCC.
What is the InChIKey of 1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine?
The InChIKey is VSOJXDARGWONGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N3O5P/c1-3-22-24(21,23-4-2)10-17-15-12-8-6-5-7-11(12)14(18(19)20)9-13(15)16/h5-9,17H,3-4,10,16H2,1-2H3.
What are the key properties of 1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine?
1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine has a molecular weight of 353.32 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine is sourced from PubChem (CID 23196366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).