[phosphonomethyl(prop-2-enyl)amino]methylphosphonic acid

C5H13NO6P2 — CID 4297291

IUPAC[phosphonomethyl(prop-2-enyl)amino]methylphosphonic acid
SMILESC=CCN(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C5H13NO6P2/c1-2-3-6(4-13(7,8)9)5-14(10,11)12/h2H,1,3-5H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyBZIDMYLHMFSOPQ-UHFFFAOYSA-N
MW245.11 g/mol
LogP-0.26
Rot. Bonds6

About [phosphonomethyl(prop-2-enyl)amino]methylphosphonic acid

[phosphonomethyl(prop-2-enyl)amino]methylphosphonic acid (PubChem CID 4297291) has the molecular formula C5H13NO6P2 and a molecular weight of 245.11 g/mol. Its IUPAC name is [phosphonomethyl(prop-2-enyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[phosphonomethyl(prop-2-enyl)amino]methylphosphonic acid
PubChem CID4297291
Molecular FormulaC5H13NO6P2
Molecular Weight245.11 g/mol
Exact Mass245.02
IUPAC Name[phosphonomethyl(prop-2-enyl)amino]methylphosphonic acid
SMILESC=CCN(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C5H13NO6P2/c1-2-3-6(4-13(7,8)9)5-14(10,11)12/h2H,1,3-5H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyBZIDMYLHMFSOPQ-UHFFFAOYSA-N
XLogP-0.26
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.11
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[ethyl(prop-2-enyl)amino]methylphosphonic acid
CID 59560504
[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;gadolinium-153
CID 11758054
[2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 10351468
N,N-bis(prop-2-enyl)prop-2-en-1-amine;carbonic acid
CID 173029925
[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+)
CID 85470345
[2-[bis(prop-2-enyl)amino]-2-oxoethyl]phosphonic acid
CID 88512843
potassium [2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 119057739
[2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 131954736
potassium [bis[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 119057732
CID 131887973
CID 131887973
N,N-dimethylprop-2-en-1-amine;phosphoric acid;hydrochloride
CID 174858360
2-[bis(prop-2-enyl)amino]ethylsulfanyl-prop-2-enylphosphinic acid
CID 88660542

Frequently Asked Questions

What is the IUPAC name of [phosphonomethyl(prop-2-enyl)amino]methylphosphonic acid?
The IUPAC name of [phosphonomethyl(prop-2-enyl)amino]methylphosphonic acid (CID 4297291) is [phosphonomethyl(prop-2-enyl)amino]methylphosphonic acid.
What is the SMILES notation for [phosphonomethyl(prop-2-enyl)amino]methylphosphonic acid?
The canonical SMILES for [phosphonomethyl(prop-2-enyl)amino]methylphosphonic acid is C=CCN(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [phosphonomethyl(prop-2-enyl)amino]methylphosphonic acid?
The InChIKey is BZIDMYLHMFSOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO6P2/c1-2-3-6(4-13(7,8)9)5-14(10,11)12/h2H,1,3-5H2,(H2,7,8,9)(H2,10,11,12).
What are the key properties of [phosphonomethyl(prop-2-enyl)amino]methylphosphonic acid?
[phosphonomethyl(prop-2-enyl)amino]methylphosphonic acid has a molecular weight of 245.11 g/mol, XLogP of -0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [phosphonomethyl(prop-2-enyl)amino]methylphosphonic acid is sourced from PubChem (CID 4297291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).