2-isocyanatoethyl methyl hydrogen phosphate

C4H8NO5P — CID 87127952

IUPAC2-isocyanatoethyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OCCN=C=O
InChIInChI=1S/C4H8NO5P/c1-9-11(7,8)10-3-2-5-4-6/h2-3H2,1H3,(H,7,8)
InChIKeyLRAFRLNHKJNIDW-UHFFFAOYSA-N
MW181.08 g/mol
LogP0.09
Rot. Bonds5

About 2-isocyanatoethyl methyl hydrogen phosphate

2-isocyanatoethyl methyl hydrogen phosphate (PubChem CID 87127952) has the molecular formula C4H8NO5P and a molecular weight of 181.08 g/mol. Its IUPAC name is 2-isocyanatoethyl methyl hydrogen phosphate.

Molecular Properties

Compound Name2-isocyanatoethyl methyl hydrogen phosphate
PubChem CID87127952
Molecular FormulaC4H8NO5P
Molecular Weight181.08 g/mol
Exact Mass181.01
IUPAC Name2-isocyanatoethyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OCCN=C=O
InChIInChI=1S/C4H8NO5P/c1-9-11(7,8)10-3-2-5-4-6/h2-3H2,1H3,(H,7,8)
InChIKeyLRAFRLNHKJNIDW-UHFFFAOYSA-N
XLogP0.09
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.08
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl hydrogen phosphate?
The IUPAC name of 2-isocyanatoethyl methyl hydrogen phosphate (CID 87127952) is 2-isocyanatoethyl methyl hydrogen phosphate.
What is the SMILES notation for 2-isocyanatoethyl methyl hydrogen phosphate?
The canonical SMILES for 2-isocyanatoethyl methyl hydrogen phosphate is COP(=O)(O)OCCN=C=O.
What is the InChIKey of 2-isocyanatoethyl methyl hydrogen phosphate?
The InChIKey is LRAFRLNHKJNIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8NO5P/c1-9-11(7,8)10-3-2-5-4-6/h2-3H2,1H3,(H,7,8).
What are the key properties of 2-isocyanatoethyl methyl hydrogen phosphate?
2-isocyanatoethyl methyl hydrogen phosphate has a molecular weight of 181.08 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl methyl hydrogen phosphate is sourced from PubChem (CID 87127952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).