[(Z)-N-(diaminomethylideneamino)-C-(4-methylphenyl)carbonimidoyl]phosphonous acid

C9H13N4O2P — CID 91896176

IUPAC[(Z)-N-(diaminomethylideneamino)-C-(4-methylphenyl)carbonimidoyl]phosphonous acid
SMILESCc1ccc(/C(=N/N=C(N)N)P(O)O)cc1
InChIInChI=1S/C9H13N4O2P/c1-6-2-4-7(5-3-6)8(16(14)15)12-13-9(10)11/h2-5,14-15H,1H3,(H4,10,11,13)/b12-8-
InChIKeyXLOPXKAWULMNPP-WQLSENKSSA-N
MW240.20 g/mol
LogP0.23
Rot. Bonds3

About [(Z)-N-(diaminomethylideneamino)-C-(4-methylphenyl)carbonimidoyl]phosphonous acid

[(Z)-N-(diaminomethylideneamino)-C-(4-methylphenyl)carbonimidoyl]phosphonous acid (PubChem CID 91896176) has the molecular formula C9H13N4O2P and a molecular weight of 240.20 g/mol. Its IUPAC name is [(Z)-N-(diaminomethylideneamino)-C-(4-methylphenyl)carbonimidoyl]phosphonous acid.

Molecular Properties

Compound Name[(Z)-N-(diaminomethylideneamino)-C-(4-methylphenyl)carbonimidoyl]phosphonous acid
PubChem CID91896176
Molecular FormulaC9H13N4O2P
Molecular Weight240.20 g/mol
Exact Mass240.08
IUPAC Name[(Z)-N-(diaminomethylideneamino)-C-(4-methylphenyl)carbonimidoyl]phosphonous acid
SMILESCc1ccc(/C(=N/N=C(N)N)P(O)O)cc1
InChIInChI=1S/C9H13N4O2P/c1-6-2-4-7(5-3-6)8(16(14)15)12-13-9(10)11/h2-5,14-15H,1H3,(H4,10,11,13)/b12-8-
InChIKeyXLOPXKAWULMNPP-WQLSENKSSA-N
XLogP0.23
TPSA117.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[1-(4-Methylphenyl)ethylideneamino]guanidine
CID 2831841
2-[(E)-(4-methylphenyl)methylideneamino]guanidine;hydrochloride
CID 49796489
1-hydroxy-2-[(E)-(4-methylphenyl)methylideneamino]guanidine
CID 24204012
2-[(E)-(4-methylphenyl)methylideneamino]guanidine
CID 9561630
(Amino-phenyl-methyl)-phosphinic acid
CID 57013015
2-(1-(p-Tolyl)ethylidene)hydrazine-1-carboximidamide
CID 6344336
Amino(2-(4-Methylbenzylidene)Hydrazinyl)Methaniminium Chloride
CID 248809
2-[(Z)-(4-methylphenyl)methylideneamino]guanidine
CID 5356768
Dihydroxy-methyl-(3-phenylpropanimidoyl)phosphanium
CID 56606467
2-[(4-Methylphenyl)methylideneamino]guanidine;hydrochloride
CID 75296118
2-[(E)-1-phenylethylideneamino]guanidine;phosphoric acid
CID 129017279
2-[(E)-[4-[(E)-[(Z)-[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-1-hydroxyguanidine
CID 135623882

Frequently Asked Questions

What is the IUPAC name of [(Z)-N-(diaminomethylideneamino)-C-(4-methylphenyl)carbonimidoyl]phosphonous acid?
The IUPAC name of [(Z)-N-(diaminomethylideneamino)-C-(4-methylphenyl)carbonimidoyl]phosphonous acid (CID 91896176) is [(Z)-N-(diaminomethylideneamino)-C-(4-methylphenyl)carbonimidoyl]phosphonous acid.
What is the SMILES notation for [(Z)-N-(diaminomethylideneamino)-C-(4-methylphenyl)carbonimidoyl]phosphonous acid?
The canonical SMILES for [(Z)-N-(diaminomethylideneamino)-C-(4-methylphenyl)carbonimidoyl]phosphonous acid is Cc1ccc(/C(=N/N=C(N)N)P(O)O)cc1.
What is the InChIKey of [(Z)-N-(diaminomethylideneamino)-C-(4-methylphenyl)carbonimidoyl]phosphonous acid?
The InChIKey is XLOPXKAWULMNPP-WQLSENKSSA-N. The full InChI is InChI=1S/C9H13N4O2P/c1-6-2-4-7(5-3-6)8(16(14)15)12-13-9(10)11/h2-5,14-15H,1H3,(H4,10,11,13)/b12-8-.
What are the key properties of [(Z)-N-(diaminomethylideneamino)-C-(4-methylphenyl)carbonimidoyl]phosphonous acid?
[(Z)-N-(diaminomethylideneamino)-C-(4-methylphenyl)carbonimidoyl]phosphonous acid has a molecular weight of 240.20 g/mol, XLogP of 0.23, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-N-(diaminomethylideneamino)-C-(4-methylphenyl)carbonimidoyl]phosphonous acid is sourced from PubChem (CID 91896176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).