2-iminoethyl dihydrogen phosphate

C2H6NO4P — CID 91329206

IUPAC2-iminoethyl dihydrogen phosphate
SMILES[H]/N=C/COP(=O)(O)O
InChIInChI=1S/C2H6NO4P/c3-1-2-7-8(4,5)6/h1,3H,2H2,(H2,4,5,6)/b3-1+
InChIKeyMAPQTRKTYZBYRR-HNQUOIGGSA-N
MW139.05 g/mol
LogP-0.25
Rot. Bonds3

About 2-iminoethyl dihydrogen phosphate

2-iminoethyl dihydrogen phosphate (PubChem CID 91329206) has the molecular formula C2H6NO4P and a molecular weight of 139.05 g/mol. Its IUPAC name is 2-iminoethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-iminoethyl dihydrogen phosphate
PubChem CID91329206
Molecular FormulaC2H6NO4P
Molecular Weight139.05 g/mol
Exact Mass139.00
IUPAC Name2-iminoethyl dihydrogen phosphate
SMILES[H]/N=C/COP(=O)(O)O
InChIInChI=1S/C2H6NO4P/c3-1-2-7-8(4,5)6/h1,3H,2H2,(H2,4,5,6)/b3-1+
InChIKeyMAPQTRKTYZBYRR-HNQUOIGGSA-N
XLogP-0.25
TPSA90.61 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.05
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-iminoethyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 87610229
CID 87610229
CID 87910469
CID 87910469
CID 88159071
CID 88159071
CID 88631687
CID 88631687
CID 175557814
CID 175557814
CID 175557827
CID 175557827

Frequently Asked Questions

What is the IUPAC name of 2-iminoethyl dihydrogen phosphate?
The IUPAC name of 2-iminoethyl dihydrogen phosphate (CID 91329206) is 2-iminoethyl dihydrogen phosphate.
What is the SMILES notation for 2-iminoethyl dihydrogen phosphate?
The canonical SMILES for 2-iminoethyl dihydrogen phosphate is [H]/N=C/COP(=O)(O)O.
What is the InChIKey of 2-iminoethyl dihydrogen phosphate?
The InChIKey is MAPQTRKTYZBYRR-HNQUOIGGSA-N. The full InChI is InChI=1S/C2H6NO4P/c3-1-2-7-8(4,5)6/h1,3H,2H2,(H2,4,5,6)/b3-1+.
What are the key properties of 2-iminoethyl dihydrogen phosphate?
2-iminoethyl dihydrogen phosphate has a molecular weight of 139.05 g/mol, XLogP of -0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iminoethyl dihydrogen phosphate is sourced from PubChem (CID 91329206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).