phenoxy-N-[(E)-pyridin-2-ylmethylideneamino]phosphonamidic acid

C12H12N3O3P — CID 90680280

IUPACphenoxy-N-[(E)-pyridin-2-ylmethylideneamino]phosphonamidic acid
SMILESO=P(O)(N/N=C/c1ccccn1)Oc1ccccc1
InChIInChI=1S/C12H12N3O3P/c16-19(17,18-12-7-2-1-3-8-12)15-14-10-11-6-4-5-9-13-11/h1-10H,(H2,15,16,17)/b14-10+
InChIKeyWGDCFLDNXBDTNE-GXDHUFHOSA-N
MW277.22 g/mol
LogP2.18
Rot. Bonds5

About phenoxy-N-[(E)-pyridin-2-ylmethylideneamino]phosphonamidic acid

phenoxy-N-[(E)-pyridin-2-ylmethylideneamino]phosphonamidic acid (PubChem CID 90680280) has the molecular formula C12H12N3O3P and a molecular weight of 277.22 g/mol. Its IUPAC name is phenoxy-N-[(E)-pyridin-2-ylmethylideneamino]phosphonamidic acid.

Molecular Properties

Compound Namephenoxy-N-[(E)-pyridin-2-ylmethylideneamino]phosphonamidic acid
PubChem CID90680280
Molecular FormulaC12H12N3O3P
Molecular Weight277.22 g/mol
Exact Mass277.06
IUPAC Namephenoxy-N-[(E)-pyridin-2-ylmethylideneamino]phosphonamidic acid
SMILESO=P(O)(N/N=C/c1ccccn1)Oc1ccccc1
InChIInChI=1S/C12H12N3O3P/c16-19(17,18-12-7-2-1-3-8-12)15-14-10-11-6-4-5-9-13-11/h1-10H,(H2,15,16,17)/b14-10+
InChIKeyWGDCFLDNXBDTNE-GXDHUFHOSA-N
XLogP2.18
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 phenoxy-N-[(E)-pyridin-2-ylmethylideneamino]phosphonamidic acid?
The IUPAC name of phenoxy-N-[(E)-pyridin-2-ylmethylideneamino]phosphonamidic acid (CID 90680280) is phenoxy-N-[(E)-pyridin-2-ylmethylideneamino]phosphonamidic acid.
What is the SMILES notation for phenoxy-N-[(E)-pyridin-2-ylmethylideneamino]phosphonamidic acid?
The canonical SMILES for phenoxy-N-[(E)-pyridin-2-ylmethylideneamino]phosphonamidic acid is O=P(O)(N/N=C/c1ccccn1)Oc1ccccc1.
What is the InChIKey of phenoxy-N-[(E)-pyridin-2-ylmethylideneamino]phosphonamidic acid?
The InChIKey is WGDCFLDNXBDTNE-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H12N3O3P/c16-19(17,18-12-7-2-1-3-8-12)15-14-10-11-6-4-5-9-13-11/h1-10H,(H2,15,16,17)/b14-10+.
What are the key properties of phenoxy-N-[(E)-pyridin-2-ylmethylideneamino]phosphonamidic acid?
phenoxy-N-[(E)-pyridin-2-ylmethylideneamino]phosphonamidic acid has a molecular weight of 277.22 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxy-N-[(E)-pyridin-2-ylmethylideneamino]phosphonamidic acid is sourced from PubChem (CID 90680280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).