2-[(1E)-1-[(2-chlorophenyl)-diethoxyphosphorylmethyl]imino-2-methylpropan-2-yl]propanedinitrile

C18H23ClN3O3P — CID 11326910

IUPAC2-[(1E)-1-[(2-chlorophenyl)-diethoxyphosphorylmethyl]imino-2-methylpropan-2-yl]propanedinitrile
SMILESCCOP(=O)(OCC)C(/N=C/C(C)(C)C(C#N)C#N)c1ccccc1Cl
InChIInChI=1S/C18H23ClN3O3P/c1-5-24-26(23,25-6-2)17(15-9-7-8-10-16(15)19)22-13-18(3,4)14(11-20)12-21/h7-10,13-14,17H,5-6H2,1-4H3/b22-13+
InChIKeyZANILGXAPROSDX-LPYMAVHISA-N
MW395.83 g/mol
LogP5.37
Rot. Bonds9

About 2-[(1E)-1-[(2-chlorophenyl)-diethoxyphosphorylmethyl]imino-2-methylpropan-2-yl]propanedinitrile

2-[(1E)-1-[(2-chlorophenyl)-diethoxyphosphorylmethyl]imino-2-methylpropan-2-yl]propanedinitrile (PubChem CID 11326910) has the molecular formula C18H23ClN3O3P and a molecular weight of 395.83 g/mol. Its IUPAC name is 2-[(1E)-1-[(2-chlorophenyl)-diethoxyphosphorylmethyl]imino-2-methylpropan-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[(1E)-1-[(2-chlorophenyl)-diethoxyphosphorylmethyl]imino-2-methylpropan-2-yl]propanedinitrile
PubChem CID11326910
Molecular FormulaC18H23ClN3O3P
Molecular Weight395.83 g/mol
Exact Mass395.12
IUPAC Name2-[(1E)-1-[(2-chlorophenyl)-diethoxyphosphorylmethyl]imino-2-methylpropan-2-yl]propanedinitrile
SMILESCCOP(=O)(OCC)C(/N=C/C(C)(C)C(C#N)C#N)c1ccccc1Cl
InChIInChI=1S/C18H23ClN3O3P/c1-5-24-26(23,25-6-2)17(15-9-7-8-10-16(15)19)22-13-18(3,4)14(11-20)12-21/h7-10,13-14,17H,5-6H2,1-4H3/b22-13+
InChIKeyZANILGXAPROSDX-LPYMAVHISA-N
XLogP5.37
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.83
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-1-[(2-chlorophenyl)-diethoxyphosphorylmethyl]imino-2-methylpropan-2-yl]propanedinitrile?
The IUPAC name of 2-[(1E)-1-[(2-chlorophenyl)-diethoxyphosphorylmethyl]imino-2-methylpropan-2-yl]propanedinitrile (CID 11326910) is 2-[(1E)-1-[(2-chlorophenyl)-diethoxyphosphorylmethyl]imino-2-methylpropan-2-yl]propanedinitrile.
What is the SMILES notation for 2-[(1E)-1-[(2-chlorophenyl)-diethoxyphosphorylmethyl]imino-2-methylpropan-2-yl]propanedinitrile?
The canonical SMILES for 2-[(1E)-1-[(2-chlorophenyl)-diethoxyphosphorylmethyl]imino-2-methylpropan-2-yl]propanedinitrile is CCOP(=O)(OCC)C(/N=C/C(C)(C)C(C#N)C#N)c1ccccc1Cl.
What is the InChIKey of 2-[(1E)-1-[(2-chlorophenyl)-diethoxyphosphorylmethyl]imino-2-methylpropan-2-yl]propanedinitrile?
The InChIKey is ZANILGXAPROSDX-LPYMAVHISA-N. The full InChI is InChI=1S/C18H23ClN3O3P/c1-5-24-26(23,25-6-2)17(15-9-7-8-10-16(15)19)22-13-18(3,4)14(11-20)12-21/h7-10,13-14,17H,5-6H2,1-4H3/b22-13+.
What are the key properties of 2-[(1E)-1-[(2-chlorophenyl)-diethoxyphosphorylmethyl]imino-2-methylpropan-2-yl]propanedinitrile?
2-[(1E)-1-[(2-chlorophenyl)-diethoxyphosphorylmethyl]imino-2-methylpropan-2-yl]propanedinitrile has a molecular weight of 395.83 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-1-[(2-chlorophenyl)-diethoxyphosphorylmethyl]imino-2-methylpropan-2-yl]propanedinitrile is sourced from PubChem (CID 11326910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).