[amino-[3-[amino(phosphono)methyl]phenyl]methyl]phosphonic acid

C8H14N2O6P2 — CID 15183155

IUPAC[amino-[3-[amino(phosphono)methyl]phenyl]methyl]phosphonic acid
SMILESNC(c1cccc(C(N)P(=O)(O)O)c1)P(=O)(O)O
InChIInChI=1S/C8H14N2O6P2/c9-7(17(11,12)13)5-2-1-3-6(4-5)8(10)18(14,15)16/h1-4,7-8H,9-10H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyDQPHAJVFVBAZJZ-UHFFFAOYSA-N
MW296.16 g/mol
LogP-0.04
Rot. Bonds4

About [amino-[3-[amino(phosphono)methyl]phenyl]methyl]phosphonic acid

[amino-[3-[amino(phosphono)methyl]phenyl]methyl]phosphonic acid (PubChem CID 15183155) has the molecular formula C8H14N2O6P2 and a molecular weight of 296.16 g/mol. Its IUPAC name is [amino-[3-[amino(phosphono)methyl]phenyl]methyl]phosphonic acid.

Molecular Properties

Compound Name[amino-[3-[amino(phosphono)methyl]phenyl]methyl]phosphonic acid
PubChem CID15183155
Molecular FormulaC8H14N2O6P2
Molecular Weight296.16 g/mol
Exact Mass296.03
IUPAC Name[amino-[3-[amino(phosphono)methyl]phenyl]methyl]phosphonic acid
SMILESNC(c1cccc(C(N)P(=O)(O)O)c1)P(=O)(O)O
InChIInChI=1S/C8H14N2O6P2/c9-7(17(11,12)13)5-2-1-3-6(4-5)8(10)18(14,15)16/h1-4,7-8H,9-10H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyDQPHAJVFVBAZJZ-UHFFFAOYSA-N
XLogP-0.04
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.16
LogP ≤ 5-0.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [amino-[3-[amino(phosphono)methyl]phenyl]methyl]phosphonic acid?
The IUPAC name of [amino-[3-[amino(phosphono)methyl]phenyl]methyl]phosphonic acid (CID 15183155) is [amino-[3-[amino(phosphono)methyl]phenyl]methyl]phosphonic acid.
What is the SMILES notation for [amino-[3-[amino(phosphono)methyl]phenyl]methyl]phosphonic acid?
The canonical SMILES for [amino-[3-[amino(phosphono)methyl]phenyl]methyl]phosphonic acid is NC(c1cccc(C(N)P(=O)(O)O)c1)P(=O)(O)O.
What is the InChIKey of [amino-[3-[amino(phosphono)methyl]phenyl]methyl]phosphonic acid?
The InChIKey is DQPHAJVFVBAZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O6P2/c9-7(17(11,12)13)5-2-1-3-6(4-5)8(10)18(14,15)16/h1-4,7-8H,9-10H2,(H2,11,12,13)(H2,14,15,16).
What are the key properties of [amino-[3-[amino(phosphono)methyl]phenyl]methyl]phosphonic acid?
[amino-[3-[amino(phosphono)methyl]phenyl]methyl]phosphonic acid has a molecular weight of 296.16 g/mol, XLogP of -0.04, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3-[amino(phosphono)methyl]phenyl]methyl]phosphonic acid is sourced from PubChem (CID 15183155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).