1-hydroxy-1-(3-phenylprop-2-ynoxy)prop-1-ene-2-diazonium

C12H11N2O2+ — CID 57359118

IUPAC1-hydroxy-1-(3-phenylprop-2-ynoxy)prop-1-ene-2-diazonium
SMILESCC([N+]#N)=C(O)OCC#Cc1ccccc1
InChIInChI=1S/C12H10N2O2/c1-10(14-13)12(15)16-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,9H2,1H3/p+1
InChIKeyXBAXEVBOWHRFIW-UHFFFAOYSA-O
MW215.23 g/mol
LogP2.65
Rot. Bonds2

About 1-hydroxy-1-(3-phenylprop-2-ynoxy)prop-1-ene-2-diazonium

1-hydroxy-1-(3-phenylprop-2-ynoxy)prop-1-ene-2-diazonium (PubChem CID 57359118) has the molecular formula C12H11N2O2+ and a molecular weight of 215.23 g/mol. Its IUPAC name is 1-hydroxy-1-(3-phenylprop-2-ynoxy)prop-1-ene-2-diazonium.

Molecular Properties

Compound Name1-hydroxy-1-(3-phenylprop-2-ynoxy)prop-1-ene-2-diazonium
PubChem CID57359118
Molecular FormulaC12H11N2O2+
Molecular Weight215.23 g/mol
Exact Mass215.08
IUPAC Name1-hydroxy-1-(3-phenylprop-2-ynoxy)prop-1-ene-2-diazonium
SMILESCC([N+]#N)=C(O)OCC#Cc1ccccc1
InChIInChI=1S/C12H10N2O2/c1-10(14-13)12(15)16-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,9H2,1H3/p+1
InChIKeyXBAXEVBOWHRFIW-UHFFFAOYSA-O
XLogP2.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-phenylprop-2-ynyl methylsulfanylformate
CID 121220624
but-1-ynylbenzene;2-methylprop-1-ene
CID 164573656
3-(2-methylpropoxy)prop-1-ynylbenzene
CID 130395196
2-[2-[2-[2-(3-phenylprop-2-ynoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 142548631
3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene
CID 100928911
1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate
CID 10969566
3-phenylprop-2-ynyl 2-ethenoxyacetate
CID 20688866
2-methyl-3-(3-phenylprop-2-ynoxy)phenol
CID 62339193
1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine
CID 62340342
3-but-3-en-2-yloxyprop-1-ynylbenzene
CID 11412798
1-ethyl-2-(3-phenylprop-2-ynoxy)benzene
CID 64765483
3-phenylprop-2-ynyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 52666175

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-(3-phenylprop-2-ynoxy)prop-1-ene-2-diazonium?
The IUPAC name of 1-hydroxy-1-(3-phenylprop-2-ynoxy)prop-1-ene-2-diazonium (CID 57359118) is 1-hydroxy-1-(3-phenylprop-2-ynoxy)prop-1-ene-2-diazonium.
What is the SMILES notation for 1-hydroxy-1-(3-phenylprop-2-ynoxy)prop-1-ene-2-diazonium?
The canonical SMILES for 1-hydroxy-1-(3-phenylprop-2-ynoxy)prop-1-ene-2-diazonium is CC([N+]#N)=C(O)OCC#Cc1ccccc1.
What is the InChIKey of 1-hydroxy-1-(3-phenylprop-2-ynoxy)prop-1-ene-2-diazonium?
The InChIKey is XBAXEVBOWHRFIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H10N2O2/c1-10(14-13)12(15)16-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,9H2,1H3/p+1.
What are the key properties of 1-hydroxy-1-(3-phenylprop-2-ynoxy)prop-1-ene-2-diazonium?
1-hydroxy-1-(3-phenylprop-2-ynoxy)prop-1-ene-2-diazonium has a molecular weight of 215.23 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-(3-phenylprop-2-ynoxy)prop-1-ene-2-diazonium is sourced from PubChem (CID 57359118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).