1-iminobutan-2-ylphosphonic acid

C4H10NO3P — CID 175269610

IUPAC1-iminobutan-2-ylphosphonic acid
SMILES[H]/N=C/C(CC)P(=O)(O)O
InChIInChI=1S/C4H10NO3P/c1-2-4(3-5)9(6,7)8/h3-5H,2H2,1H3,(H2,6,7,8)/b5-3+
InChIKeyWYFOQYQMCUMMHN-HWKANZROSA-N
MW151.10 g/mol
LogP0.59
Rot. Bonds3

About 1-iminobutan-2-ylphosphonic acid

1-iminobutan-2-ylphosphonic acid (PubChem CID 175269610) has the molecular formula C4H10NO3P and a molecular weight of 151.10 g/mol. Its IUPAC name is 1-iminobutan-2-ylphosphonic acid.

Molecular Properties

Compound Name1-iminobutan-2-ylphosphonic acid
PubChem CID175269610
Molecular FormulaC4H10NO3P
Molecular Weight151.10 g/mol
Exact Mass151.04
IUPAC Name1-iminobutan-2-ylphosphonic acid
SMILES[H]/N=C/C(CC)P(=O)(O)O
InChIInChI=1S/C4H10NO3P/c1-2-4(3-5)9(6,7)8/h3-5H,2H2,1H3,(H2,6,7,8)/b5-3+
InChIKeyWYFOQYQMCUMMHN-HWKANZROSA-N
XLogP0.59
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.10
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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1-hydroxypropylphosphonic acid
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ethyl(trimethyl)phosphanium;methylphosphonic acid;hydroiodide
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(1,5-dioxo-4-phosphonopentan-2-yl)phosphonic acid
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[(1S)-1-aminopropyl]phosphonic acid
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2-ethylbut-3-yn-1-imine
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2,4-dimethylhexan-1-imine
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ethylphosphonic acid;zirconium
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CID 87124135

Frequently Asked Questions

What is the IUPAC name of 1-iminobutan-2-ylphosphonic acid?
The IUPAC name of 1-iminobutan-2-ylphosphonic acid (CID 175269610) is 1-iminobutan-2-ylphosphonic acid.
What is the SMILES notation for 1-iminobutan-2-ylphosphonic acid?
The canonical SMILES for 1-iminobutan-2-ylphosphonic acid is [H]/N=C/C(CC)P(=O)(O)O.
What is the InChIKey of 1-iminobutan-2-ylphosphonic acid?
The InChIKey is WYFOQYQMCUMMHN-HWKANZROSA-N. The full InChI is InChI=1S/C4H10NO3P/c1-2-4(3-5)9(6,7)8/h3-5H,2H2,1H3,(H2,6,7,8)/b5-3+.
What are the key properties of 1-iminobutan-2-ylphosphonic acid?
1-iminobutan-2-ylphosphonic acid has a molecular weight of 151.10 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iminobutan-2-ylphosphonic acid is sourced from PubChem (CID 175269610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).