[(2-aminophenyl)-hydroxy-phosphonomethyl]phosphonic acid

C7H11NO7P2 — CID 56630108

IUPAC[(2-aminophenyl)-hydroxy-phosphonomethyl]phosphonic acid
SMILESNc1ccccc1C(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H11NO7P2/c8-6-4-2-1-3-5(6)7(9,16(10,11)12)17(13,14)15/h1-4,9H,8H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyKEORIVNSWUWVHW-UHFFFAOYSA-N
MW283.11 g/mol
LogP-0.27
Rot. Bonds3

About [(2-aminophenyl)-hydroxy-phosphonomethyl]phosphonic acid

[(2-aminophenyl)-hydroxy-phosphonomethyl]phosphonic acid (PubChem CID 56630108) has the molecular formula C7H11NO7P2 and a molecular weight of 283.11 g/mol. Its IUPAC name is [(2-aminophenyl)-hydroxy-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(2-aminophenyl)-hydroxy-phosphonomethyl]phosphonic acid
PubChem CID56630108
Molecular FormulaC7H11NO7P2
Molecular Weight283.11 g/mol
Exact Mass283.00
IUPAC Name[(2-aminophenyl)-hydroxy-phosphonomethyl]phosphonic acid
SMILESNc1ccccc1C(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H11NO7P2/c8-6-4-2-1-3-5(6)7(9,16(10,11)12)17(13,14)15/h1-4,9H,8H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyKEORIVNSWUWVHW-UHFFFAOYSA-N
XLogP-0.27
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.11
LogP ≤ 5-0.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-aminophenyl)-hydroxy-phosphonomethyl]phosphonic acid?
The IUPAC name of [(2-aminophenyl)-hydroxy-phosphonomethyl]phosphonic acid (CID 56630108) is [(2-aminophenyl)-hydroxy-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(2-aminophenyl)-hydroxy-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(2-aminophenyl)-hydroxy-phosphonomethyl]phosphonic acid is Nc1ccccc1C(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(2-aminophenyl)-hydroxy-phosphonomethyl]phosphonic acid?
The InChIKey is KEORIVNSWUWVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO7P2/c8-6-4-2-1-3-5(6)7(9,16(10,11)12)17(13,14)15/h1-4,9H,8H2,(H2,10,11,12)(H2,13,14,15).
What are the key properties of [(2-aminophenyl)-hydroxy-phosphonomethyl]phosphonic acid?
[(2-aminophenyl)-hydroxy-phosphonomethyl]phosphonic acid has a molecular weight of 283.11 g/mol, XLogP of -0.27, 3 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-aminophenyl)-hydroxy-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 56630108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).