2-aminopropan-2-ylphosphonic acid;hydrate

C3H12NO4P — CID 71374124

IUPAC2-aminopropan-2-ylphosphonic acid;hydrate
SMILESCC(C)(N)P(=O)(O)O.O
InChIInChI=1S/C3H10NO3P.H2O/c1-3(2,4)8(5,6)7;/h4H2,1-2H3,(H2,5,6,7);1H2
InChIKeyPMIVEUGGZCGOGU-UHFFFAOYSA-N
MW157.11 g/mol
LogP-0.97
Rot. Bonds1

About 2-aminopropan-2-ylphosphonic acid;hydrate

2-aminopropan-2-ylphosphonic acid;hydrate (PubChem CID 71374124) has the molecular formula C3H12NO4P and a molecular weight of 157.11 g/mol. Its IUPAC name is 2-aminopropan-2-ylphosphonic acid;hydrate.

Molecular Properties

Compound Name2-aminopropan-2-ylphosphonic acid;hydrate
PubChem CID71374124
Molecular FormulaC3H12NO4P
Molecular Weight157.11 g/mol
Exact Mass157.05
IUPAC Name2-aminopropan-2-ylphosphonic acid;hydrate
SMILESCC(C)(N)P(=O)(O)O.O
InChIInChI=1S/C3H10NO3P.H2O/c1-3(2,4)8(5,6)7;/h4H2,1-2H3,(H2,5,6,7);1H2
InChIKeyPMIVEUGGZCGOGU-UHFFFAOYSA-N
XLogP-0.97
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.11
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminopropan-2-ylphosphonic acid;hydrate?
The IUPAC name of 2-aminopropan-2-ylphosphonic acid;hydrate (CID 71374124) is 2-aminopropan-2-ylphosphonic acid;hydrate.
What is the SMILES notation for 2-aminopropan-2-ylphosphonic acid;hydrate?
The canonical SMILES for 2-aminopropan-2-ylphosphonic acid;hydrate is CC(C)(N)P(=O)(O)O.O.
What is the InChIKey of 2-aminopropan-2-ylphosphonic acid;hydrate?
The InChIKey is PMIVEUGGZCGOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10NO3P.H2O/c1-3(2,4)8(5,6)7;/h4H2,1-2H3,(H2,5,6,7);1H2.
What are the key properties of 2-aminopropan-2-ylphosphonic acid;hydrate?
2-aminopropan-2-ylphosphonic acid;hydrate has a molecular weight of 157.11 g/mol, XLogP of -0.97, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropan-2-ylphosphonic acid;hydrate is sourced from PubChem (CID 71374124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).