[azanyl(dideuterio)(113C)methyl]phosphonic acid

CH6NO3P — CID 172990165

IUPAC[azanyl(dideuterio)(113C)methyl]phosphonic acid
SMILES[2H][13C]([2H])([15NH2])P(=O)(O)O
InChIInChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/i1+1D2,2+1
InChIKeyMGRVRXRGTBOSHW-HDZHEIKLSA-N
MW115.03 g/mol
LogP-0.92
Rot. Bonds1

About [azanyl(dideuterio)(113C)methyl]phosphonic acid

[azanyl(dideuterio)(113C)methyl]phosphonic acid (PubChem CID 172990165) has the molecular formula CH6NO3P and a molecular weight of 115.03 g/mol. Its IUPAC name is [azanyl(dideuterio)(113C)methyl]phosphonic acid.

Molecular Properties

Compound Name[azanyl(dideuterio)(113C)methyl]phosphonic acid
PubChem CID172990165
Molecular FormulaCH6NO3P
Molecular Weight115.03 g/mol
Exact Mass115.02
IUPAC Name[azanyl(dideuterio)(113C)methyl]phosphonic acid
SMILES[2H][13C]([2H])([15NH2])P(=O)(O)O
InChIInChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/i1+1D2,2+1
InChIKeyMGRVRXRGTBOSHW-HDZHEIKLSA-N
XLogP-0.92
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.03
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

aminomethylphosphonic acid;azane
CID 173452353
aminomethylphosphonic acid;hydrate
CID 172785575
aminomethylphosphonic acid;butane-1,4-diamine
CID 159694397
ethane-1,2-diamine;4-phosphonobutylphosphonic acid
CID 18320900
ethane-1,2-diamine;methylphosphonic acid
CID 19349473
ethane-1,2-diamine;hydrogen phosphate;platinum(2+)
CID 175317536
aminomethylphosphonic acid;methanesulfonic acid
CID 173452453
pentane-1,5-diamine;phosphonomethylphosphonic acid
CID 20502841
4-phosphonobutylphosphonic acid;propane-1,3-diamine
CID 18949670
aminomethyl(methyl)phosphinic acid;methylphosphonic acid
CID 158616080
2-aminoethanol;phosphane;phosphoric acid
CID 174583262
tetrakis(2-aminoethanol);phosphoric acid;hydrochloride
CID 174414439

Frequently Asked Questions

What is the IUPAC name of [azanyl(dideuterio)(113C)methyl]phosphonic acid?
The IUPAC name of [azanyl(dideuterio)(113C)methyl]phosphonic acid (CID 172990165) is [azanyl(dideuterio)(113C)methyl]phosphonic acid.
What is the SMILES notation for [azanyl(dideuterio)(113C)methyl]phosphonic acid?
The canonical SMILES for [azanyl(dideuterio)(113C)methyl]phosphonic acid is [2H][13C]([2H])([15NH2])P(=O)(O)O.
What is the InChIKey of [azanyl(dideuterio)(113C)methyl]phosphonic acid?
The InChIKey is MGRVRXRGTBOSHW-HDZHEIKLSA-N. The full InChI is InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/i1+1D2,2+1.
What are the key properties of [azanyl(dideuterio)(113C)methyl]phosphonic acid?
[azanyl(dideuterio)(113C)methyl]phosphonic acid has a molecular weight of 115.03 g/mol, XLogP of -0.92, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [azanyl(dideuterio)(113C)methyl]phosphonic acid is sourced from PubChem (CID 172990165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).