[[cyano(phenyl)methylidene]amino] diethyl phosphate

C12H15N2O4P — CID 26926

IUPAC[[cyano(phenyl)methylidene]amino] diethyl phosphate
SMILESCCOP(=O)(OCC)ON=C(C#N)c1ccccc1
InChIInChI=1S/C12H15N2O4P/c1-3-16-19(15,17-4-2)18-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3
InChIKeyLSUIQEGRPQBHDW-UHFFFAOYSA-N
MW282.24 g/mol
LogP3.11
Rot. Bonds7

About [[cyano(phenyl)methylidene]amino] diethyl phosphate

[[cyano(phenyl)methylidene]amino] diethyl phosphate (PubChem CID 26926) has the molecular formula C12H15N2O4P and a molecular weight of 282.24 g/mol. Its IUPAC name is [[cyano(phenyl)methylidene]amino] diethyl phosphate.

Molecular Properties

Compound Name[[cyano(phenyl)methylidene]amino] diethyl phosphate
PubChem CID26926
Molecular FormulaC12H15N2O4P
Molecular Weight282.24 g/mol
Exact Mass282.08
IUPAC Name[[cyano(phenyl)methylidene]amino] diethyl phosphate
SMILESCCOP(=O)(OCC)ON=C(C#N)c1ccccc1
InChIInChI=1S/C12H15N2O4P/c1-3-16-19(15,17-4-2)18-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3
InChIKeyLSUIQEGRPQBHDW-UHFFFAOYSA-N
XLogP3.11
TPSA80.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [[cyano(phenyl)methylidene]amino] diethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[cyano(phenyl)methylidene]amino] diethyl phosphate?
The IUPAC name of [[cyano(phenyl)methylidene]amino] diethyl phosphate (CID 26926) is [[cyano(phenyl)methylidene]amino] diethyl phosphate.
What is the SMILES notation for [[cyano(phenyl)methylidene]amino] diethyl phosphate?
The canonical SMILES for [[cyano(phenyl)methylidene]amino] diethyl phosphate is CCOP(=O)(OCC)ON=C(C#N)c1ccccc1.
What is the InChIKey of [[cyano(phenyl)methylidene]amino] diethyl phosphate?
The InChIKey is LSUIQEGRPQBHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O4P/c1-3-16-19(15,17-4-2)18-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3.
What are the key properties of [[cyano(phenyl)methylidene]amino] diethyl phosphate?
[[cyano(phenyl)methylidene]amino] diethyl phosphate has a molecular weight of 282.24 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyano(phenyl)methylidene]amino] diethyl phosphate is sourced from PubChem (CID 26926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).