(E)-1-hydroxy-5-oxo-1-phenylhex-1-ene-2-diazonium

C12H13N2O2+ — CID 10488894

IUPAC(E)-1-hydroxy-5-oxo-1-phenylhex-1-ene-2-diazonium
SMILESCC(=O)CC/C([N+]#N)=C(\O)c1ccccc1
InChIInChI=1S/C12H12N2O2/c1-9(15)7-8-11(14-13)12(16)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3/p+1/b12-11+
InChIKeyWLGAEGVBMUQAOM-VAWYXSNFSA-O
MW217.25 g/mol
LogP3.14
Rot. Bonds4

About (E)-1-hydroxy-5-oxo-1-phenylhex-1-ene-2-diazonium

(E)-1-hydroxy-5-oxo-1-phenylhex-1-ene-2-diazonium (PubChem CID 10488894) has the molecular formula C12H13N2O2+ and a molecular weight of 217.25 g/mol. Its IUPAC name is (E)-1-hydroxy-5-oxo-1-phenylhex-1-ene-2-diazonium.

Molecular Properties

Compound Name(E)-1-hydroxy-5-oxo-1-phenylhex-1-ene-2-diazonium
PubChem CID10488894
Molecular FormulaC12H13N2O2+
Molecular Weight217.25 g/mol
Exact Mass217.10
IUPAC Name(E)-1-hydroxy-5-oxo-1-phenylhex-1-ene-2-diazonium
SMILESCC(=O)CC/C([N+]#N)=C(\O)c1ccccc1
InChIInChI=1S/C12H12N2O2/c1-9(15)7-8-11(14-13)12(16)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3/p+1/b12-11+
InChIKeyWLGAEGVBMUQAOM-VAWYXSNFSA-O
XLogP3.14
TPSA65.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 53.14
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'}

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Related Compounds

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CID 134877117
1-phenylheptane-1,6-dione
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pentan-2-one;1-phenylethanone
CID 142883835
1-phenyldecane-1,3,6,9-tetrone
CID 132518013
1-phenyloctadecane-1,17-dione
CID 70545901
1-phenyldodecane-1,11-dione
CID 13147766
5-phenyl-5-propan-2-yliminopentan-2-one
CID 10376064
3-oxobutyl benzoate
CID 10899468
(2R)-2-hydroxy-1-phenylhexane-1,5-dione
CID 125485700
2,2-difluoro-1-phenylhexane-1,5-dione
CID 10561190
1-phenylhexane-2,5-dione
CID 10035428
Te-(2-oxopropyl) benzenecarbotelluroate
CID 165357273

Frequently Asked Questions

What is the IUPAC name of (E)-1-hydroxy-5-oxo-1-phenylhex-1-ene-2-diazonium?
The IUPAC name of (E)-1-hydroxy-5-oxo-1-phenylhex-1-ene-2-diazonium (CID 10488894) is (E)-1-hydroxy-5-oxo-1-phenylhex-1-ene-2-diazonium.
What is the SMILES notation for (E)-1-hydroxy-5-oxo-1-phenylhex-1-ene-2-diazonium?
The canonical SMILES for (E)-1-hydroxy-5-oxo-1-phenylhex-1-ene-2-diazonium is CC(=O)CC/C([N+]#N)=C(\O)c1ccccc1.
What is the InChIKey of (E)-1-hydroxy-5-oxo-1-phenylhex-1-ene-2-diazonium?
The InChIKey is WLGAEGVBMUQAOM-VAWYXSNFSA-O. The full InChI is InChI=1S/C12H12N2O2/c1-9(15)7-8-11(14-13)12(16)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3/p+1/b12-11+.
What are the key properties of (E)-1-hydroxy-5-oxo-1-phenylhex-1-ene-2-diazonium?
(E)-1-hydroxy-5-oxo-1-phenylhex-1-ene-2-diazonium has a molecular weight of 217.25 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroxy-5-oxo-1-phenylhex-1-ene-2-diazonium is sourced from PubChem (CID 10488894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).