hydroxy-(1-isocyanatoethoxy)-oxophosphanium

C3H5NO4P+ — CID 174762734

IUPAChydroxy-(1-isocyanatoethoxy)-oxophosphanium
SMILESCC(N=C=O)O[P+](=O)O
InChIInChI=1S/C3H4NO4P/c1-3(4-2-5)8-9(6)7/h3H,1H3/p+1
InChIKeyPBVWEHYVIOLHKO-UHFFFAOYSA-O
MW150.05 g/mol
LogP0.33
Rot. Bonds3

About hydroxy-(1-isocyanatoethoxy)-oxophosphanium

hydroxy-(1-isocyanatoethoxy)-oxophosphanium (PubChem CID 174762734) has the molecular formula C3H5NO4P+ and a molecular weight of 150.05 g/mol. Its IUPAC name is hydroxy-(1-isocyanatoethoxy)-oxophosphanium.

Molecular Properties

Compound Namehydroxy-(1-isocyanatoethoxy)-oxophosphanium
PubChem CID174762734
Molecular FormulaC3H5NO4P+
Molecular Weight150.05 g/mol
Exact Mass150.00
IUPAC Namehydroxy-(1-isocyanatoethoxy)-oxophosphanium
SMILESCC(N=C=O)O[P+](=O)O
InChIInChI=1S/C3H4NO4P/c1-3(4-2-5)8-9(6)7/h3H,1H3/p+1
InChIKeyPBVWEHYVIOLHKO-UHFFFAOYSA-O
XLogP0.33
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.05
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethoxyphosphorylethyl isocyanate
CID 86222303
1-Diethoxyphosphoryl-1-isocyanatoethane
CID 10035916
2-Isocyanatoethyl dihydrogen phosphate
CID 59320496
1-Isocyanatoethyl methyl hydrogen phosphate
CID 87127951
2-Isocyanatoethyl methyl hydrogen phosphate
CID 87127952
1-Isocyanatobutyl methyl hydrogen phosphate
CID 87128011
1-Isocyanatoethyl propyl hydrogen phosphate
CID 87128368
2-Isocyanatoethyl propyl hydrogen phosphate
CID 87128369
Ethyl 1-isocyanatobutyl hydrogen phosphate
CID 87128428
2-Isocyanatoethyl dimethyl phosphate
CID 90947868
3-Isocyanatopropyl dihydrogen phosphate
CID 150057939
Bis(2-isocyanatoethyl) methyl phosphate
CID 177707049

Frequently Asked Questions

What is the IUPAC name of hydroxy-(1-isocyanatoethoxy)-oxophosphanium?
The IUPAC name of hydroxy-(1-isocyanatoethoxy)-oxophosphanium (CID 174762734) is hydroxy-(1-isocyanatoethoxy)-oxophosphanium.
What is the SMILES notation for hydroxy-(1-isocyanatoethoxy)-oxophosphanium?
The canonical SMILES for hydroxy-(1-isocyanatoethoxy)-oxophosphanium is CC(N=C=O)O[P+](=O)O.
What is the InChIKey of hydroxy-(1-isocyanatoethoxy)-oxophosphanium?
The InChIKey is PBVWEHYVIOLHKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H4NO4P/c1-3(4-2-5)8-9(6)7/h3H,1H3/p+1.
What are the key properties of hydroxy-(1-isocyanatoethoxy)-oxophosphanium?
hydroxy-(1-isocyanatoethoxy)-oxophosphanium has a molecular weight of 150.05 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-(1-isocyanatoethoxy)-oxophosphanium is sourced from PubChem (CID 174762734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).