[cyclohexyl(phosphonomethyl)amino]methylphosphonic acid

C8H19NO6P2 — CID 4561102

IUPAC[cyclohexyl(phosphonomethyl)amino]methylphosphonic acid
SMILESO=P(O)(O)CN(CP(=O)(O)O)C1CCCCC1
InChIInChI=1S/C8H19NO6P2/c10-16(11,12)6-9(7-17(13,14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyIVMJBMLFSROLHY-UHFFFAOYSA-N
MW287.19 g/mol
LogP0.89
Rot. Bonds5

About [cyclohexyl(phosphonomethyl)amino]methylphosphonic acid

[cyclohexyl(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 4561102) has the molecular formula C8H19NO6P2 and a molecular weight of 287.19 g/mol. Its IUPAC name is [cyclohexyl(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[cyclohexyl(phosphonomethyl)amino]methylphosphonic acid
PubChem CID4561102
Molecular FormulaC8H19NO6P2
Molecular Weight287.19 g/mol
Exact Mass287.07
IUPAC Name[cyclohexyl(phosphonomethyl)amino]methylphosphonic acid
SMILESO=P(O)(O)CN(CP(=O)(O)O)C1CCCCC1
InChIInChI=1S/C8H19NO6P2/c10-16(11,12)6-9(7-17(13,14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyIVMJBMLFSROLHY-UHFFFAOYSA-N
XLogP0.89
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [cyclohexyl(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [cyclohexyl(phosphonomethyl)amino]methylphosphonic acid (CID 4561102) is [cyclohexyl(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [cyclohexyl(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [cyclohexyl(phosphonomethyl)amino]methylphosphonic acid is O=P(O)(O)CN(CP(=O)(O)O)C1CCCCC1.
What is the InChIKey of [cyclohexyl(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is IVMJBMLFSROLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO6P2/c10-16(11,12)6-9(7-17(13,14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H2,10,11,12)(H2,13,14,15).
What are the key properties of [cyclohexyl(phosphonomethyl)amino]methylphosphonic acid?
[cyclohexyl(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 287.19 g/mol, XLogP of 0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 4561102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).