dibutyl [(Z)-1-chloroethylideneamino] phosphate

C10H21ClNO4P — CID 134994909

IUPACdibutyl [(Z)-1-chloroethylideneamino] phosphate
SMILESCCCCOP(=O)(OCCCC)O/N=C(/C)Cl
InChIInChI=1S/C10H21ClNO4P/c1-4-6-8-14-17(13,15-9-7-5-2)16-12-10(3)11/h4-9H2,1-3H3/b12-10-
InChIKeyRJVFBSUQGBBOKQ-BENRWUELSA-N
MW285.71 g/mol
LogP4.32
Rot. Bonds10

About dibutyl [(Z)-1-chloroethylideneamino] phosphate

dibutyl [(Z)-1-chloroethylideneamino] phosphate (PubChem CID 134994909) has the molecular formula C10H21ClNO4P and a molecular weight of 285.71 g/mol. Its IUPAC name is dibutyl [(Z)-1-chloroethylideneamino] phosphate.

Molecular Properties

Compound Namedibutyl [(Z)-1-chloroethylideneamino] phosphate
PubChem CID134994909
Molecular FormulaC10H21ClNO4P
Molecular Weight285.71 g/mol
Exact Mass285.09
IUPAC Namedibutyl [(Z)-1-chloroethylideneamino] phosphate
SMILESCCCCOP(=O)(OCCCC)O/N=C(/C)Cl
InChIInChI=1S/C10H21ClNO4P/c1-4-6-8-14-17(13,15-9-7-5-2)16-12-10(3)11/h4-9H2,1-3H3/b12-10-
InChIKeyRJVFBSUQGBBOKQ-BENRWUELSA-N
XLogP4.32
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [(Z)-1-chloroethylideneamino] phosphate?
The IUPAC name of dibutyl [(Z)-1-chloroethylideneamino] phosphate (CID 134994909) is dibutyl [(Z)-1-chloroethylideneamino] phosphate.
What is the SMILES notation for dibutyl [(Z)-1-chloroethylideneamino] phosphate?
The canonical SMILES for dibutyl [(Z)-1-chloroethylideneamino] phosphate is CCCCOP(=O)(OCCCC)O/N=C(/C)Cl.
What is the InChIKey of dibutyl [(Z)-1-chloroethylideneamino] phosphate?
The InChIKey is RJVFBSUQGBBOKQ-BENRWUELSA-N. The full InChI is InChI=1S/C10H21ClNO4P/c1-4-6-8-14-17(13,15-9-7-5-2)16-12-10(3)11/h4-9H2,1-3H3/b12-10-.
What are the key properties of dibutyl [(Z)-1-chloroethylideneamino] phosphate?
dibutyl [(Z)-1-chloroethylideneamino] phosphate has a molecular weight of 285.71 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl [(Z)-1-chloroethylideneamino] phosphate is sourced from PubChem (CID 134994909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).