[(E)-1-chloroethylideneamino] dimethyl phosphate

C4H9ClNO4P — CID 10081548

IUPAC[(E)-1-chloroethylideneamino] dimethyl phosphate
SMILESCOP(=O)(OC)O/N=C(\C)Cl
InChIInChI=1S/C4H9ClNO4P/c1-4(5)6-10-11(7,8-2)9-3/h1-3H3/b6-4+
InChIKeyDMQKRAJESIILKF-GQCTYLIASA-N
MW201.55 g/mol
LogP1.98
Rot. Bonds4

About [(E)-1-chloroethylideneamino] dimethyl phosphate

[(E)-1-chloroethylideneamino] dimethyl phosphate (PubChem CID 10081548) has the molecular formula C4H9ClNO4P and a molecular weight of 201.55 g/mol. Its IUPAC name is [(E)-1-chloroethylideneamino] dimethyl phosphate.

Molecular Properties

Compound Name[(E)-1-chloroethylideneamino] dimethyl phosphate
PubChem CID10081548
Molecular FormulaC4H9ClNO4P
Molecular Weight201.55 g/mol
Exact Mass201.00
IUPAC Name[(E)-1-chloroethylideneamino] dimethyl phosphate
SMILESCOP(=O)(OC)O/N=C(\C)Cl
InChIInChI=1S/C4H9ClNO4P/c1-4(5)6-10-11(7,8-2)9-3/h1-3H3/b6-4+
InChIKeyDMQKRAJESIILKF-GQCTYLIASA-N
XLogP1.98
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.55
LogP ≤ 51.98
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-chloroethylideneamino] dimethyl phosphate?
The IUPAC name of [(E)-1-chloroethylideneamino] dimethyl phosphate (CID 10081548) is [(E)-1-chloroethylideneamino] dimethyl phosphate.
What is the SMILES notation for [(E)-1-chloroethylideneamino] dimethyl phosphate?
The canonical SMILES for [(E)-1-chloroethylideneamino] dimethyl phosphate is COP(=O)(OC)O/N=C(\C)Cl.
What is the InChIKey of [(E)-1-chloroethylideneamino] dimethyl phosphate?
The InChIKey is DMQKRAJESIILKF-GQCTYLIASA-N. The full InChI is InChI=1S/C4H9ClNO4P/c1-4(5)6-10-11(7,8-2)9-3/h1-3H3/b6-4+.
What are the key properties of [(E)-1-chloroethylideneamino] dimethyl phosphate?
[(E)-1-chloroethylideneamino] dimethyl phosphate has a molecular weight of 201.55 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-chloroethylideneamino] dimethyl phosphate is sourced from PubChem (CID 10081548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).