[(E)-[cyano(phenyl)methylidene]amino] dipropan-2-yl phosphate

C14H19N2O4P — CID 6507252

IUPAC[(E)-[cyano(phenyl)methylidene]amino] dipropan-2-yl phosphate
SMILESCC(C)OP(=O)(O/N=C(/C#N)c1ccccc1)OC(C)C
InChIInChI=1S/C14H19N2O4P/c1-11(2)18-21(17,19-12(3)4)20-16-14(10-15)13-8-6-5-7-9-13/h5-9,11-12H,1-4H3/b16-14-
InChIKeyZGWHANJBJFFFBS-PEZBUJJGSA-N
MW310.29 g/mol
LogP3.89
Rot. Bonds7

About [(E)-[cyano(phenyl)methylidene]amino] dipropan-2-yl phosphate

[(E)-[cyano(phenyl)methylidene]amino] dipropan-2-yl phosphate (PubChem CID 6507252) has the molecular formula C14H19N2O4P and a molecular weight of 310.29 g/mol. Its IUPAC name is [(E)-[cyano(phenyl)methylidene]amino] dipropan-2-yl phosphate.

Molecular Properties

Compound Name[(E)-[cyano(phenyl)methylidene]amino] dipropan-2-yl phosphate
PubChem CID6507252
Molecular FormulaC14H19N2O4P
Molecular Weight310.29 g/mol
Exact Mass310.11
IUPAC Name[(E)-[cyano(phenyl)methylidene]amino] dipropan-2-yl phosphate
SMILESCC(C)OP(=O)(O/N=C(/C#N)c1ccccc1)OC(C)C
InChIInChI=1S/C14H19N2O4P/c1-11(2)18-21(17,19-12(3)4)20-16-14(10-15)13-8-6-5-7-9-13/h5-9,11-12H,1-4H3/b16-14-
InChIKeyZGWHANJBJFFFBS-PEZBUJJGSA-N
XLogP3.89
TPSA80.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 53.89
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[cyano(phenyl)methylidene]amino] dipropan-2-yl phosphate?
The IUPAC name of [(E)-[cyano(phenyl)methylidene]amino] dipropan-2-yl phosphate (CID 6507252) is [(E)-[cyano(phenyl)methylidene]amino] dipropan-2-yl phosphate.
What is the SMILES notation for [(E)-[cyano(phenyl)methylidene]amino] dipropan-2-yl phosphate?
The canonical SMILES for [(E)-[cyano(phenyl)methylidene]amino] dipropan-2-yl phosphate is CC(C)OP(=O)(O/N=C(/C#N)c1ccccc1)OC(C)C.
What is the InChIKey of [(E)-[cyano(phenyl)methylidene]amino] dipropan-2-yl phosphate?
The InChIKey is ZGWHANJBJFFFBS-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H19N2O4P/c1-11(2)18-21(17,19-12(3)4)20-16-14(10-15)13-8-6-5-7-9-13/h5-9,11-12H,1-4H3/b16-14-.
What are the key properties of [(E)-[cyano(phenyl)methylidene]amino] dipropan-2-yl phosphate?
[(E)-[cyano(phenyl)methylidene]amino] dipropan-2-yl phosphate has a molecular weight of 310.29 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[cyano(phenyl)methylidene]amino] dipropan-2-yl phosphate is sourced from PubChem (CID 6507252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).