[amino(diphosphono)methyl]phosphonic acid

CH8NO9P3 — CID 14009244

IUPAC[amino(diphosphono)methyl]phosphonic acid
SMILESNC(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/CH8NO9P3/c2-1(12(3,4)5,13(6,7)8)14(9,10)11/h2H2,(H2,3,4,5)(H2,6,7,8)(H2,9,10,11)
InChIKeyQXYWABRLQXYJCP-UHFFFAOYSA-N
MW271.00 g/mol
LogP-1.91
Rot. Bonds3

About [amino(diphosphono)methyl]phosphonic acid

[amino(diphosphono)methyl]phosphonic acid (PubChem CID 14009244) has the molecular formula CH8NO9P3 and a molecular weight of 271.00 g/mol. Its IUPAC name is [amino(diphosphono)methyl]phosphonic acid.

Molecular Properties

Compound Name[amino(diphosphono)methyl]phosphonic acid
PubChem CID14009244
Molecular FormulaCH8NO9P3
Molecular Weight271.00 g/mol
Exact Mass270.94
IUPAC Name[amino(diphosphono)methyl]phosphonic acid
SMILESNC(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/CH8NO9P3/c2-1(12(3,4)5,13(6,7)8)14(9,10)11/h2H2,(H2,3,4,5)(H2,6,7,8)(H2,9,10,11)
InChIKeyQXYWABRLQXYJCP-UHFFFAOYSA-N
XLogP-1.91
TPSA198.61 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.00
LogP ≤ 5-1.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

triphosphonomethylphosphonic acid
CID 23341767
hydroxylamine;phosphoric acid
CID 160630292
(2-amino-1-hydroxypropan-2-yl)phosphonic acid
CID 22262973
[dichloro(phosphono)methyl]phosphonic acid;methanamine
CID 172784939
(2-amino-1-chloropropan-2-yl)phosphonic acid
CID 87518546
[dichloro(phosphono)methyl]phosphonic acid
CID 25419
methanamine;phosphoric acid
CID 173433743
aminophosphonic acid;rhenium
CID 174387588
CID 162132831
CID 162132831
azane;hydroxylamine;phosphoric acid
CID 173277328
hydrazine;phosphonophosphonic acid
CID 173356287
[1-amino-1-phosphono-3-(trihydroxy-λ4-sulfanyl)propyl]phosphonic acid
CID 59034102

Frequently Asked Questions

What is the IUPAC name of [amino(diphosphono)methyl]phosphonic acid?
The IUPAC name of [amino(diphosphono)methyl]phosphonic acid (CID 14009244) is [amino(diphosphono)methyl]phosphonic acid.
What is the SMILES notation for [amino(diphosphono)methyl]phosphonic acid?
The canonical SMILES for [amino(diphosphono)methyl]phosphonic acid is NC(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [amino(diphosphono)methyl]phosphonic acid?
The InChIKey is QXYWABRLQXYJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/CH8NO9P3/c2-1(12(3,4)5,13(6,7)8)14(9,10)11/h2H2,(H2,3,4,5)(H2,6,7,8)(H2,9,10,11).
What are the key properties of [amino(diphosphono)methyl]phosphonic acid?
[amino(diphosphono)methyl]phosphonic acid has a molecular weight of 271.00 g/mol, XLogP of -1.91, 3 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(diphosphono)methyl]phosphonic acid is sourced from PubChem (CID 14009244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).