[bis(cyanomethyl)amino]methylphosphonic acid

C5H8N3O3P — CID 22902885

IUPAC[bis(cyanomethyl)amino]methylphosphonic acid
SMILESN#CCN(CC#N)CP(=O)(O)O
InChIInChI=1S/C5H8N3O3P/c6-1-3-8(4-2-7)5-12(9,10)11/h3-5H2,(H2,9,10,11)
InChIKeyDVKYQZRTZXHHRI-UHFFFAOYSA-N
MW189.11 g/mol
LogP-0.53
Rot. Bonds4

About [bis(cyanomethyl)amino]methylphosphonic acid

[bis(cyanomethyl)amino]methylphosphonic acid (PubChem CID 22902885) has the molecular formula C5H8N3O3P and a molecular weight of 189.11 g/mol. Its IUPAC name is [bis(cyanomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[bis(cyanomethyl)amino]methylphosphonic acid
PubChem CID22902885
Molecular FormulaC5H8N3O3P
Molecular Weight189.11 g/mol
Exact Mass189.03
IUPAC Name[bis(cyanomethyl)amino]methylphosphonic acid
SMILESN#CCN(CC#N)CP(=O)(O)O
InChIInChI=1S/C5H8N3O3P/c6-1-3-8(4-2-7)5-12(9,10)11/h3-5H2,(H2,9,10,11)
InChIKeyDVKYQZRTZXHHRI-UHFFFAOYSA-N
XLogP-0.53
TPSA108.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.11
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [bis(cyanomethyl)amino]methylphosphonic acid?
The IUPAC name of [bis(cyanomethyl)amino]methylphosphonic acid (CID 22902885) is [bis(cyanomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [bis(cyanomethyl)amino]methylphosphonic acid?
The canonical SMILES for [bis(cyanomethyl)amino]methylphosphonic acid is N#CCN(CC#N)CP(=O)(O)O.
What is the InChIKey of [bis(cyanomethyl)amino]methylphosphonic acid?
The InChIKey is DVKYQZRTZXHHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N3O3P/c6-1-3-8(4-2-7)5-12(9,10)11/h3-5H2,(H2,9,10,11).
What are the key properties of [bis(cyanomethyl)amino]methylphosphonic acid?
[bis(cyanomethyl)amino]methylphosphonic acid has a molecular weight of 189.11 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(cyanomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 22902885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).