2-aminoethyl dihydrogen phosphate;pyrrole-2,5-dione

C6H11N2O6P — CID 159685474

IUPAC2-aminoethyl dihydrogen phosphate;pyrrole-2,5-dione
SMILESNCCOP(=O)(O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C2H8NO4P/c6-3-1-2-4(7)5-3;3-1-2-7-8(4,5)6/h1-2H,(H,5,6,7);1-3H2,(H2,4,5,6)
InChIKeyMVSXAQUYLGQMFC-UHFFFAOYSA-N
MW238.14 g/mol
LogP-1.75
Rot. Bonds3

About 2-aminoethyl dihydrogen phosphate;pyrrole-2,5-dione

2-aminoethyl dihydrogen phosphate;pyrrole-2,5-dione (PubChem CID 159685474) has the molecular formula C6H11N2O6P and a molecular weight of 238.14 g/mol. Its IUPAC name is 2-aminoethyl dihydrogen phosphate;pyrrole-2,5-dione.

Molecular Properties

Compound Name2-aminoethyl dihydrogen phosphate;pyrrole-2,5-dione
PubChem CID159685474
Molecular FormulaC6H11N2O6P
Molecular Weight238.14 g/mol
Exact Mass238.04
IUPAC Name2-aminoethyl dihydrogen phosphate;pyrrole-2,5-dione
SMILESNCCOP(=O)(O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C2H8NO4P/c6-3-1-2-4(7)5-3;3-1-2-7-8(4,5)6/h1-2H,(H,5,6,7);1-3H2,(H2,4,5,6)
InChIKeyMVSXAQUYLGQMFC-UHFFFAOYSA-N
XLogP-1.75
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 5-1.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl dihydrogen phosphate;pyrrole-2,5-dione?
The IUPAC name of 2-aminoethyl dihydrogen phosphate;pyrrole-2,5-dione (CID 159685474) is 2-aminoethyl dihydrogen phosphate;pyrrole-2,5-dione.
What is the SMILES notation for 2-aminoethyl dihydrogen phosphate;pyrrole-2,5-dione?
The canonical SMILES for 2-aminoethyl dihydrogen phosphate;pyrrole-2,5-dione is NCCOP(=O)(O)O.O=C1C=CC(=O)N1.
What is the InChIKey of 2-aminoethyl dihydrogen phosphate;pyrrole-2,5-dione?
The InChIKey is MVSXAQUYLGQMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.C2H8NO4P/c6-3-1-2-4(7)5-3;3-1-2-7-8(4,5)6/h1-2H,(H,5,6,7);1-3H2,(H2,4,5,6).
What are the key properties of 2-aminoethyl dihydrogen phosphate;pyrrole-2,5-dione?
2-aminoethyl dihydrogen phosphate;pyrrole-2,5-dione has a molecular weight of 238.14 g/mol, XLogP of -1.75, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl dihydrogen phosphate;pyrrole-2,5-dione is sourced from PubChem (CID 159685474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).