but-1-enyl-hydroxy-oxophosphanium;isocyanic acid

C5H9NO3P+ — CID 173393186

IUPACbut-1-enyl-hydroxy-oxophosphanium;isocyanic acid
SMILESCCC=C[P+](=O)O.N=C=O
InChIInChI=1S/C4H7O2P.CHNO/c1-2-3-4-7(5)6;2-1-3/h3-4H,2H2,1H3;2H/p+1
InChIKeyCOHFUZSSFSZTCB-UHFFFAOYSA-O
MW162.11 g/mol
LogP1.55
Rot. Bonds2

About but-1-enyl-hydroxy-oxophosphanium;isocyanic acid

but-1-enyl-hydroxy-oxophosphanium;isocyanic acid (PubChem CID 173393186) has the molecular formula C5H9NO3P+ and a molecular weight of 162.11 g/mol. Its IUPAC name is but-1-enyl-hydroxy-oxophosphanium;isocyanic acid.

Molecular Properties

Compound Namebut-1-enyl-hydroxy-oxophosphanium;isocyanic acid
PubChem CID173393186
Molecular FormulaC5H9NO3P+
Molecular Weight162.11 g/mol
Exact Mass162.03
IUPAC Namebut-1-enyl-hydroxy-oxophosphanium;isocyanic acid
SMILESCCC=C[P+](=O)O.N=C=O
InChIInChI=1S/C4H7O2P.CHNO/c1-2-3-4-7(5)6;2-1-3/h3-4H,2H2,1H3;2H/p+1
InChIKeyCOHFUZSSFSZTCB-UHFFFAOYSA-O
XLogP1.55
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.11
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(Z)-hept-1-enyl]-hydroxy-oxophosphanium
CID 23271383
hydroxy-oxo-propylphosphanium;isocyanic acid
CID 88618794
ethanol;isocyanic acid;silane
CID 173153044
carbon dioxide;hex-3-ene;hydrate
CID 175552917
isocyanic acid;methane;propane
CID 174983987
isocyanic acid;propan-1-ol
CID 87862786
isocyanic acid;propan-1-ol
CID 172714127
butane;ethane;isocyanic acid
CID 175178457
isocyanic acid;methanol;silane
CID 173152915
tris(dihydroxy(oxo)phosphanium);propane
CID 159543377
but-1-enyl-methyl-methylidenephosphanium
CID 91575164
isocyanatoethane;isocyanic acid
CID 87805421

Frequently Asked Questions

What is the IUPAC name of but-1-enyl-hydroxy-oxophosphanium;isocyanic acid?
The IUPAC name of but-1-enyl-hydroxy-oxophosphanium;isocyanic acid (CID 173393186) is but-1-enyl-hydroxy-oxophosphanium;isocyanic acid.
What is the SMILES notation for but-1-enyl-hydroxy-oxophosphanium;isocyanic acid?
The canonical SMILES for but-1-enyl-hydroxy-oxophosphanium;isocyanic acid is CCC=C[P+](=O)O.N=C=O.
What is the InChIKey of but-1-enyl-hydroxy-oxophosphanium;isocyanic acid?
The InChIKey is COHFUZSSFSZTCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H7O2P.CHNO/c1-2-3-4-7(5)6;2-1-3/h3-4H,2H2,1H3;2H/p+1.
What are the key properties of but-1-enyl-hydroxy-oxophosphanium;isocyanic acid?
but-1-enyl-hydroxy-oxophosphanium;isocyanic acid has a molecular weight of 162.11 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-enyl-hydroxy-oxophosphanium;isocyanic acid is sourced from PubChem (CID 173393186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).