2-isocyanatoethyl dihydrogen phosphate

C3H6NO5P — CID 59320496

IUPAC2-isocyanatoethyl dihydrogen phosphate
SMILESO=C=NCCOP(=O)(O)O
InChIInChI=1S/C3H6NO5P/c5-3-4-1-2-9-10(6,7)8/h1-2H2,(H2,6,7,8)
InChIKeyZNCABLZKXMLDET-UHFFFAOYSA-N
MW167.06 g/mol
LogP-0.57
Rot. Bonds4

About 2-isocyanatoethyl dihydrogen phosphate

2-isocyanatoethyl dihydrogen phosphate (PubChem CID 59320496) has the molecular formula C3H6NO5P and a molecular weight of 167.06 g/mol. Its IUPAC name is 2-isocyanatoethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-isocyanatoethyl dihydrogen phosphate
PubChem CID59320496
Molecular FormulaC3H6NO5P
Molecular Weight167.06 g/mol
Exact Mass167.00
IUPAC Name2-isocyanatoethyl dihydrogen phosphate
SMILESO=C=NCCOP(=O)(O)O
InChIInChI=1S/C3H6NO5P/c5-3-4-1-2-9-10(6,7)8/h1-2H2,(H2,6,7,8)
InChIKeyZNCABLZKXMLDET-UHFFFAOYSA-N
XLogP-0.57
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.06
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanatoethyl dihydrogen phosphate?
The IUPAC name of 2-isocyanatoethyl dihydrogen phosphate (CID 59320496) is 2-isocyanatoethyl dihydrogen phosphate.
What is the SMILES notation for 2-isocyanatoethyl dihydrogen phosphate?
The canonical SMILES for 2-isocyanatoethyl dihydrogen phosphate is O=C=NCCOP(=O)(O)O.
What is the InChIKey of 2-isocyanatoethyl dihydrogen phosphate?
The InChIKey is ZNCABLZKXMLDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6NO5P/c5-3-4-1-2-9-10(6,7)8/h1-2H2,(H2,6,7,8).
What are the key properties of 2-isocyanatoethyl dihydrogen phosphate?
2-isocyanatoethyl dihydrogen phosphate has a molecular weight of 167.06 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl dihydrogen phosphate is sourced from PubChem (CID 59320496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).