3-isocyanatopropyl dihydrogen phosphate

C4H8NO5P — CID 150057939

IUPAC3-isocyanatopropyl dihydrogen phosphate
SMILESO=C=NCCCOP(=O)(O)O
InChIInChI=1S/C4H8NO5P/c6-4-5-2-1-3-10-11(7,8)9/h1-3H2,(H2,7,8,9)
InChIKeyDMRVBMHXNBRWBJ-UHFFFAOYSA-N
MW181.08 g/mol
LogP-0.18
Rot. Bonds5

About 3-isocyanatopropyl dihydrogen phosphate

3-isocyanatopropyl dihydrogen phosphate (PubChem CID 150057939) has the molecular formula C4H8NO5P and a molecular weight of 181.08 g/mol. Its IUPAC name is 3-isocyanatopropyl dihydrogen phosphate.

Molecular Properties

Compound Name3-isocyanatopropyl dihydrogen phosphate
PubChem CID150057939
Molecular FormulaC4H8NO5P
Molecular Weight181.08 g/mol
Exact Mass181.01
IUPAC Name3-isocyanatopropyl dihydrogen phosphate
SMILESO=C=NCCCOP(=O)(O)O
InChIInChI=1S/C4H8NO5P/c6-4-5-2-1-3-10-11(7,8)9/h1-3H2,(H2,7,8,9)
InChIKeyDMRVBMHXNBRWBJ-UHFFFAOYSA-N
XLogP-0.18
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.08
LogP ≤ 5-0.18
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 3-isocyanatopropyl dihydrogen phosphate?
The IUPAC name of 3-isocyanatopropyl dihydrogen phosphate (CID 150057939) is 3-isocyanatopropyl dihydrogen phosphate.
What is the SMILES notation for 3-isocyanatopropyl dihydrogen phosphate?
The canonical SMILES for 3-isocyanatopropyl dihydrogen phosphate is O=C=NCCCOP(=O)(O)O.
What is the InChIKey of 3-isocyanatopropyl dihydrogen phosphate?
The InChIKey is DMRVBMHXNBRWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8NO5P/c6-4-5-2-1-3-10-11(7,8)9/h1-3H2,(H2,7,8,9).
What are the key properties of 3-isocyanatopropyl dihydrogen phosphate?
3-isocyanatopropyl dihydrogen phosphate has a molecular weight of 181.08 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatopropyl dihydrogen phosphate is sourced from PubChem (CID 150057939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).