[(E)-[cyano(phenyl)methylidene]amino] dimethyl phosphate

C10H11N2O4P — CID 6507251

IUPAC[(E)-[cyano(phenyl)methylidene]amino] dimethyl phosphate
SMILESCOP(=O)(OC)O/N=C(/C#N)c1ccccc1
InChIInChI=1S/C10H11N2O4P/c1-14-17(13,15-2)16-12-10(8-11)9-6-4-3-5-7-9/h3-7H,1-2H3/b12-10-
InChIKeyDUBBJXABOLOOMI-BENRWUELSA-N
MW254.18 g/mol
LogP2.33
Rot. Bonds5

About [(E)-[cyano(phenyl)methylidene]amino] dimethyl phosphate

[(E)-[cyano(phenyl)methylidene]amino] dimethyl phosphate (PubChem CID 6507251) has the molecular formula C10H11N2O4P and a molecular weight of 254.18 g/mol. Its IUPAC name is [(E)-[cyano(phenyl)methylidene]amino] dimethyl phosphate.

Molecular Properties

Compound Name[(E)-[cyano(phenyl)methylidene]amino] dimethyl phosphate
PubChem CID6507251
Molecular FormulaC10H11N2O4P
Molecular Weight254.18 g/mol
Exact Mass254.05
IUPAC Name[(E)-[cyano(phenyl)methylidene]amino] dimethyl phosphate
SMILESCOP(=O)(OC)O/N=C(/C#N)c1ccccc1
InChIInChI=1S/C10H11N2O4P/c1-14-17(13,15-2)16-12-10(8-11)9-6-4-3-5-7-9/h3-7H,1-2H3/b12-10-
InChIKeyDUBBJXABOLOOMI-BENRWUELSA-N
XLogP2.33
TPSA80.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 52.33
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] dimethyl phosphate?
The IUPAC name of [(E)-[cyano(phenyl)methylidene]amino] dimethyl phosphate (CID 6507251) is [(E)-[cyano(phenyl)methylidene]amino] dimethyl phosphate.
What is the SMILES notation for [(E)-[cyano(phenyl)methylidene]amino] dimethyl phosphate?
The canonical SMILES for [(E)-[cyano(phenyl)methylidene]amino] dimethyl phosphate is COP(=O)(OC)O/N=C(/C#N)c1ccccc1.
What is the InChIKey of [(E)-[cyano(phenyl)methylidene]amino] dimethyl phosphate?
The InChIKey is DUBBJXABOLOOMI-BENRWUELSA-N. The full InChI is InChI=1S/C10H11N2O4P/c1-14-17(13,15-2)16-12-10(8-11)9-6-4-3-5-7-9/h3-7H,1-2H3/b12-10-.
What are the key properties of [(E)-[cyano(phenyl)methylidene]amino] dimethyl phosphate?
[(E)-[cyano(phenyl)methylidene]amino] dimethyl phosphate has a molecular weight of 254.18 g/mol, XLogP of 2.33, 5 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] dimethyl phosphate is sourced from PubChem (CID 6507251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).