2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid

C10H14N3O5P — CID 11978479

IUPAC2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid
SMILESNC(N)=Nc1ccccc1C(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C10H14N3O5P/c11-10(12)13-8-4-2-1-3-6(8)7(9(14)15)5-19(16,17)18/h1-4,7H,5H2,(H,14,15)(H4,11,12,13)(H2,16,17,18)
InChIKeyZTDVWKRKVCWRJW-UHFFFAOYSA-N
MW287.21 g/mol
LogP-0.06
Rot. Bonds5

About 2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid

2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid (PubChem CID 11978479) has the molecular formula C10H14N3O5P and a molecular weight of 287.21 g/mol. Its IUPAC name is 2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid.

Molecular Properties

Compound Name2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid
PubChem CID11978479
Molecular FormulaC10H14N3O5P
Molecular Weight287.21 g/mol
Exact Mass287.07
IUPAC Name2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid
SMILESNC(N)=Nc1ccccc1C(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C10H14N3O5P/c11-10(12)13-8-4-2-1-3-6(8)7(9(14)15)5-19(16,17)18/h1-4,7H,5H2,(H,14,15)(H4,11,12,13)(H2,16,17,18)
InChIKeyZTDVWKRKVCWRJW-UHFFFAOYSA-N
XLogP-0.06
TPSA159.23 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 5-0.06
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid?
The IUPAC name of 2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid (CID 11978479) is 2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid.
What is the SMILES notation for 2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid?
The canonical SMILES for 2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid is NC(N)=Nc1ccccc1C(CP(=O)(O)O)C(=O)O.
What is the InChIKey of 2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid?
The InChIKey is ZTDVWKRKVCWRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N3O5P/c11-10(12)13-8-4-2-1-3-6(8)7(9(14)15)5-19(16,17)18/h1-4,7H,5H2,(H,14,15)(H4,11,12,13)(H2,16,17,18).
What are the key properties of 2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid?
2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid has a molecular weight of 287.21 g/mol, XLogP of -0.06, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diaminomethylideneamino)phenyl]-3-phosphonopropanoic acid is sourced from PubChem (CID 11978479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).