2-isocyanatoethyl dimethyl phosphate

C5H10NO5P — CID 90947868

IUPAC2-isocyanatoethyl dimethyl phosphate
SMILESCOP(=O)(OC)OCCN=C=O
InChIInChI=1S/C5H10NO5P/c1-9-12(8,10-2)11-4-3-6-5-7/h3-4H2,1-2H3
InChIKeyUKJHTLYLFSNEKG-UHFFFAOYSA-N
MW195.11 g/mol
LogP0.74
Rot. Bonds6

About 2-isocyanatoethyl dimethyl phosphate

2-isocyanatoethyl dimethyl phosphate (PubChem CID 90947868) has the molecular formula C5H10NO5P and a molecular weight of 195.11 g/mol. Its IUPAC name is 2-isocyanatoethyl dimethyl phosphate.

Molecular Properties

Compound Name2-isocyanatoethyl dimethyl phosphate
PubChem CID90947868
Molecular FormulaC5H10NO5P
Molecular Weight195.11 g/mol
Exact Mass195.03
IUPAC Name2-isocyanatoethyl dimethyl phosphate
SMILESCOP(=O)(OC)OCCN=C=O
InChIInChI=1S/C5H10NO5P/c1-9-12(8,10-2)11-4-3-6-5-7/h3-4H2,1-2H3
InChIKeyUKJHTLYLFSNEKG-UHFFFAOYSA-N
XLogP0.74
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.11
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 dimethyl phosphate?
The IUPAC name of 2-isocyanatoethyl dimethyl phosphate (CID 90947868) is 2-isocyanatoethyl dimethyl phosphate.
What is the SMILES notation for 2-isocyanatoethyl dimethyl phosphate?
The canonical SMILES for 2-isocyanatoethyl dimethyl phosphate is COP(=O)(OC)OCCN=C=O.
What is the InChIKey of 2-isocyanatoethyl dimethyl phosphate?
The InChIKey is UKJHTLYLFSNEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10NO5P/c1-9-12(8,10-2)11-4-3-6-5-7/h3-4H2,1-2H3.
What are the key properties of 2-isocyanatoethyl dimethyl phosphate?
2-isocyanatoethyl dimethyl phosphate has a molecular weight of 195.11 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl dimethyl phosphate is sourced from PubChem (CID 90947868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).