[(E)-1-chlorobutylideneamino] diethyl phosphate

C8H17ClNO4P — CID 10422609

IUPAC[(E)-1-chlorobutylideneamino] diethyl phosphate
SMILESCCC/C(Cl)=N\OP(=O)(OCC)OCC
InChIInChI=1S/C8H17ClNO4P/c1-4-7-8(9)10-14-15(11,12-5-2)13-6-3/h4-7H2,1-3H3/b10-8+
InChIKeyMWNSTMCXJRSDJM-CSKARUKUSA-N
MW257.65 g/mol
LogP3.54
Rot. Bonds8

About [(E)-1-chlorobutylideneamino] diethyl phosphate

[(E)-1-chlorobutylideneamino] diethyl phosphate (PubChem CID 10422609) has the molecular formula C8H17ClNO4P and a molecular weight of 257.65 g/mol. Its IUPAC name is [(E)-1-chlorobutylideneamino] diethyl phosphate.

Molecular Properties

Compound Name[(E)-1-chlorobutylideneamino] diethyl phosphate
PubChem CID10422609
Molecular FormulaC8H17ClNO4P
Molecular Weight257.65 g/mol
Exact Mass257.06
IUPAC Name[(E)-1-chlorobutylideneamino] diethyl phosphate
SMILESCCC/C(Cl)=N\OP(=O)(OCC)OCC
InChIInChI=1S/C8H17ClNO4P/c1-4-7-8(9)10-14-15(11,12-5-2)13-6-3/h4-7H2,1-3H3/b10-8+
InChIKeyMWNSTMCXJRSDJM-CSKARUKUSA-N
XLogP3.54
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.65
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [(E)-1-chlorobutylideneamino] diethyl phosphate?
The IUPAC name of [(E)-1-chlorobutylideneamino] diethyl phosphate (CID 10422609) is [(E)-1-chlorobutylideneamino] diethyl phosphate.
What is the SMILES notation for [(E)-1-chlorobutylideneamino] diethyl phosphate?
The canonical SMILES for [(E)-1-chlorobutylideneamino] diethyl phosphate is CCC/C(Cl)=N\OP(=O)(OCC)OCC.
What is the InChIKey of [(E)-1-chlorobutylideneamino] diethyl phosphate?
The InChIKey is MWNSTMCXJRSDJM-CSKARUKUSA-N. The full InChI is InChI=1S/C8H17ClNO4P/c1-4-7-8(9)10-14-15(11,12-5-2)13-6-3/h4-7H2,1-3H3/b10-8+.
What are the key properties of [(E)-1-chlorobutylideneamino] diethyl phosphate?
[(E)-1-chlorobutylideneamino] diethyl phosphate has a molecular weight of 257.65 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-chlorobutylideneamino] diethyl phosphate is sourced from PubChem (CID 10422609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).