dibutyl [(E)-1,2-dichloroethylideneamino] phosphate

C10H20Cl2NO4P — CID 10358608

IUPACdibutyl [(E)-1,2-dichloroethylideneamino] phosphate
SMILESCCCCOP(=O)(OCCCC)O/N=C(/Cl)CCl
InChIInChI=1S/C10H20Cl2NO4P/c1-3-5-7-15-18(14,16-8-6-4-2)17-13-10(12)9-11/h3-9H2,1-2H3/b13-10+
InChIKeyHKPIIYSALKKAPT-JLHYYAGUSA-N
MW320.15 g/mol
LogP4.54
Rot. Bonds11

About dibutyl [(E)-1,2-dichloroethylideneamino] phosphate

dibutyl [(E)-1,2-dichloroethylideneamino] phosphate (PubChem CID 10358608) has the molecular formula C10H20Cl2NO4P and a molecular weight of 320.15 g/mol. Its IUPAC name is dibutyl [(E)-1,2-dichloroethylideneamino] phosphate.

Molecular Properties

Compound Namedibutyl [(E)-1,2-dichloroethylideneamino] phosphate
PubChem CID10358608
Molecular FormulaC10H20Cl2NO4P
Molecular Weight320.15 g/mol
Exact Mass319.05
IUPAC Namedibutyl [(E)-1,2-dichloroethylideneamino] phosphate
SMILESCCCCOP(=O)(OCCCC)O/N=C(/Cl)CCl
InChIInChI=1S/C10H20Cl2NO4P/c1-3-5-7-15-18(14,16-8-6-4-2)17-13-10(12)9-11/h3-9H2,1-2H3/b13-10+
InChIKeyHKPIIYSALKKAPT-JLHYYAGUSA-N
XLogP4.54
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 dibutyl [(E)-1,2-dichloroethylideneamino] phosphate?
The IUPAC name of dibutyl [(E)-1,2-dichloroethylideneamino] phosphate (CID 10358608) is dibutyl [(E)-1,2-dichloroethylideneamino] phosphate.
What is the SMILES notation for dibutyl [(E)-1,2-dichloroethylideneamino] phosphate?
The canonical SMILES for dibutyl [(E)-1,2-dichloroethylideneamino] phosphate is CCCCOP(=O)(OCCCC)O/N=C(/Cl)CCl.
What is the InChIKey of dibutyl [(E)-1,2-dichloroethylideneamino] phosphate?
The InChIKey is HKPIIYSALKKAPT-JLHYYAGUSA-N. The full InChI is InChI=1S/C10H20Cl2NO4P/c1-3-5-7-15-18(14,16-8-6-4-2)17-13-10(12)9-11/h3-9H2,1-2H3/b13-10+.
What are the key properties of dibutyl [(E)-1,2-dichloroethylideneamino] phosphate?
dibutyl [(E)-1,2-dichloroethylideneamino] phosphate has a molecular weight of 320.15 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl [(E)-1,2-dichloroethylideneamino] phosphate is sourced from PubChem (CID 10358608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).