2-isocyanatoethyl methyl hydrogen phosphate;isocyanatomethyl propyl hydrogen phosphate

C9H18N2O10P2 — CID 87424688

IUPAC2-isocyanatoethyl methyl hydrogen phosphate;isocyanatomethyl propyl hydrogen phosphate
SMILESCCCOP(=O)(O)OCN=C=O.COP(=O)(O)OCCN=C=O
InChIInChI=1S/C5H10NO5P.C4H8NO5P/c1-2-3-10-12(8,9)11-5-6-4-7;1-9-11(7,8)10-3-2-5-4-6/h2-3,5H2,1H3,(H,8,9);2-3H2,1H3,(H,7,8)
InChIKeyNPXJRVBKKQEDDG-UHFFFAOYSA-N
MW376.20 g/mol
LogP0.91
Rot. Bonds11

About 2-isocyanatoethyl methyl hydrogen phosphate;isocyanatomethyl propyl hydrogen phosphate

2-isocyanatoethyl methyl hydrogen phosphate;isocyanatomethyl propyl hydrogen phosphate (PubChem CID 87424688) has the molecular formula C9H18N2O10P2 and a molecular weight of 376.20 g/mol. Its IUPAC name is 2-isocyanatoethyl methyl hydrogen phosphate;isocyanatomethyl propyl hydrogen phosphate.

Molecular Properties

Compound Name2-isocyanatoethyl methyl hydrogen phosphate;isocyanatomethyl propyl hydrogen phosphate
PubChem CID87424688
Molecular FormulaC9H18N2O10P2
Molecular Weight376.20 g/mol
Exact Mass376.04
IUPAC Name2-isocyanatoethyl methyl hydrogen phosphate;isocyanatomethyl propyl hydrogen phosphate
SMILESCCCOP(=O)(O)OCN=C=O.COP(=O)(O)OCCN=C=O
InChIInChI=1S/C5H10NO5P.C4H8NO5P/c1-2-3-10-12(8,9)11-5-6-4-7;1-9-11(7,8)10-3-2-5-4-6/h2-3,5H2,1H3,(H,8,9);2-3H2,1H3,(H,7,8)
InChIKeyNPXJRVBKKQEDDG-UHFFFAOYSA-N
XLogP0.91
TPSA170.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

isocyanatomethyl propyl hydrogen phosphate
CID 87128177
dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate
CID 174752395
methyl 2-propoxyethyl hydrogen phosphate
CID 87066021
1-difluorophosphoryloxy-2-isocyanatoethane
CID 170418364
methyl pentadecyl hydrogen phosphate
CID 175295583
methyl octyl hydrogen phosphate
CID 13032455
[(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate
CID 102321070
tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate
CID 157111782
azane;methyl octyl hydrogen phosphate
CID 175087561
dibutyl hydrogen phosphate
CID 158586372
decyl propyl hydrogen phosphate
CID 87587050
2-isocyanatoethyl acetate
CID 13135080

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatoethyl methyl hydrogen phosphate;isocyanatomethyl propyl hydrogen phosphate?
The IUPAC name of 2-isocyanatoethyl methyl hydrogen phosphate;isocyanatomethyl propyl hydrogen phosphate (CID 87424688) is 2-isocyanatoethyl methyl hydrogen phosphate;isocyanatomethyl propyl hydrogen phosphate.
What is the SMILES notation for 2-isocyanatoethyl methyl hydrogen phosphate;isocyanatomethyl propyl hydrogen phosphate?
The canonical SMILES for 2-isocyanatoethyl methyl hydrogen phosphate;isocyanatomethyl propyl hydrogen phosphate is CCCOP(=O)(O)OCN=C=O.COP(=O)(O)OCCN=C=O.
What is the InChIKey of 2-isocyanatoethyl methyl hydrogen phosphate;isocyanatomethyl propyl hydrogen phosphate?
The InChIKey is NPXJRVBKKQEDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10NO5P.C4H8NO5P/c1-2-3-10-12(8,9)11-5-6-4-7;1-9-11(7,8)10-3-2-5-4-6/h2-3,5H2,1H3,(H,8,9);2-3H2,1H3,(H,7,8).
What are the key properties of 2-isocyanatoethyl methyl hydrogen phosphate;isocyanatomethyl propyl hydrogen phosphate?
2-isocyanatoethyl methyl hydrogen phosphate;isocyanatomethyl propyl hydrogen phosphate has a molecular weight of 376.20 g/mol, XLogP of 0.91, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl methyl hydrogen phosphate;isocyanatomethyl propyl hydrogen phosphate is sourced from PubChem (CID 87424688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).