2-[(E)-1-phenylethylideneamino]guanidine;phosphoric acid

C9H15N4O4P — CID 129017279

IUPAC2-[(E)-1-phenylethylideneamino]guanidine;phosphoric acid
SMILESC/C(=N\N=C(N)N)c1ccccc1.O=P(O)(O)O
InChIInChI=1S/C9H12N4.H3O4P/c1-7(12-13-9(10)11)8-5-3-2-4-6-8;1-5(2,3)4/h2-6H,1H3,(H4,10,11,13);(H3,1,2,3,4)/b12-7+;
InChIKeyJKPSRRIYZPKMKD-RRAJOLSVSA-N
MW274.22 g/mol
LogP-0.24
Rot. Bonds2

About 2-[(E)-1-phenylethylideneamino]guanidine;phosphoric acid

2-[(E)-1-phenylethylideneamino]guanidine;phosphoric acid (PubChem CID 129017279) has the molecular formula C9H15N4O4P and a molecular weight of 274.22 g/mol. Its IUPAC name is 2-[(E)-1-phenylethylideneamino]guanidine;phosphoric acid.

Molecular Properties

Compound Name2-[(E)-1-phenylethylideneamino]guanidine;phosphoric acid
PubChem CID129017279
Molecular FormulaC9H15N4O4P
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Name2-[(E)-1-phenylethylideneamino]guanidine;phosphoric acid
SMILESC/C(=N\N=C(N)N)c1ccccc1.O=P(O)(O)O
InChIInChI=1S/C9H12N4.H3O4P/c1-7(12-13-9(10)11)8-5-3-2-4-6-8;1-5(2,3)4/h2-6H,1H3,(H4,10,11,13);(H3,1,2,3,4)/b12-7+;
InChIKeyJKPSRRIYZPKMKD-RRAJOLSVSA-N
XLogP-0.24
TPSA154.52 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 5-0.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 2-[(E)-1-phenylethylideneamino]guanidine;phosphoric acid?
The IUPAC name of 2-[(E)-1-phenylethylideneamino]guanidine;phosphoric acid (CID 129017279) is 2-[(E)-1-phenylethylideneamino]guanidine;phosphoric acid.
What is the SMILES notation for 2-[(E)-1-phenylethylideneamino]guanidine;phosphoric acid?
The canonical SMILES for 2-[(E)-1-phenylethylideneamino]guanidine;phosphoric acid is C/C(=N\N=C(N)N)c1ccccc1.O=P(O)(O)O.
What is the InChIKey of 2-[(E)-1-phenylethylideneamino]guanidine;phosphoric acid?
The InChIKey is JKPSRRIYZPKMKD-RRAJOLSVSA-N. The full InChI is InChI=1S/C9H12N4.H3O4P/c1-7(12-13-9(10)11)8-5-3-2-4-6-8;1-5(2,3)4/h2-6H,1H3,(H4,10,11,13);(H3,1,2,3,4)/b12-7+;.
What are the key properties of 2-[(E)-1-phenylethylideneamino]guanidine;phosphoric acid?
2-[(E)-1-phenylethylideneamino]guanidine;phosphoric acid has a molecular weight of 274.22 g/mol, XLogP of -0.24, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-phenylethylideneamino]guanidine;phosphoric acid is sourced from PubChem (CID 129017279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).