hydroxy-oxo-(1-phenylethenyl)phosphanium;isocyanic acid

C9H9NO3P+ — CID 88618889

IUPAChydroxy-oxo-(1-phenylethenyl)phosphanium;isocyanic acid
SMILESC=C(c1ccccc1)[P+](=O)O.N=C=O
InChIInChI=1S/C8H7O2P.CHNO/c1-7(11(9)10)8-5-3-2-4-6-8;2-1-3/h2-6H,1H2;2H/p+1
InChIKeyIXTLYIHHHMTVEY-UHFFFAOYSA-O
MW210.15 g/mol
LogP2.29
Rot. Bonds2

About hydroxy-oxo-(1-phenylethenyl)phosphanium;isocyanic acid

hydroxy-oxo-(1-phenylethenyl)phosphanium;isocyanic acid (PubChem CID 88618889) has the molecular formula C9H9NO3P+ and a molecular weight of 210.15 g/mol. Its IUPAC name is hydroxy-oxo-(1-phenylethenyl)phosphanium;isocyanic acid.

Molecular Properties

Compound Namehydroxy-oxo-(1-phenylethenyl)phosphanium;isocyanic acid
PubChem CID88618889
Molecular FormulaC9H9NO3P+
Molecular Weight210.15 g/mol
Exact Mass210.03
IUPAC Namehydroxy-oxo-(1-phenylethenyl)phosphanium;isocyanic acid
SMILESC=C(c1ccccc1)[P+](=O)O.N=C=O
InChIInChI=1S/C8H7O2P.CHNO/c1-7(11(9)10)8-5-3-2-4-6-8;2-1-3/h2-6H,1H2;2H/p+1
InChIKeyIXTLYIHHHMTVEY-UHFFFAOYSA-O
XLogP2.29
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 52.29
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

hydroxy-oxo-(1-phenylethenyl)phosphanium
CID 12633797
diphenylmethanone;isocyanic acid
CID 87839825
isocyanic acid;phenylphosphane
CID 172816012
5,6-dimethylidenecyclohexa-1,3-diene;isocyanic acid
CID 175023666
benzene;isocyanic acid
CID 173039584
phenacyl
CID 11123355
isocyanic acid;triphenylene
CID 172722620
isocyanic acid;naphthalene
CID 87060346
isocyanic acid;triphenylene
CID 172793040
methylimino(oxo)methane;prop-1-en-2-ylbenzene
CID 157367451
benzene;isocyanic acid;methane
CID 172692498
potassium 1-phenylethenylbenzene
CID 19358731

Frequently Asked Questions

What is the IUPAC name of hydroxy-oxo-(1-phenylethenyl)phosphanium;isocyanic acid?
The IUPAC name of hydroxy-oxo-(1-phenylethenyl)phosphanium;isocyanic acid (CID 88618889) is hydroxy-oxo-(1-phenylethenyl)phosphanium;isocyanic acid.
What is the SMILES notation for hydroxy-oxo-(1-phenylethenyl)phosphanium;isocyanic acid?
The canonical SMILES for hydroxy-oxo-(1-phenylethenyl)phosphanium;isocyanic acid is C=C(c1ccccc1)[P+](=O)O.N=C=O.
What is the InChIKey of hydroxy-oxo-(1-phenylethenyl)phosphanium;isocyanic acid?
The InChIKey is IXTLYIHHHMTVEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7O2P.CHNO/c1-7(11(9)10)8-5-3-2-4-6-8;2-1-3/h2-6H,1H2;2H/p+1.
What are the key properties of hydroxy-oxo-(1-phenylethenyl)phosphanium;isocyanic acid?
hydroxy-oxo-(1-phenylethenyl)phosphanium;isocyanic acid has a molecular weight of 210.15 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-oxo-(1-phenylethenyl)phosphanium;isocyanic acid is sourced from PubChem (CID 88618889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).