(E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one

C12H13NO4 — CID 11333795

IUPAC(E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one
SMILESCC(=O)CC(O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO4/c1-9(14)8-12(15)7-4-10-2-5-11(6-3-10)13(16)17/h2-7,12,15H,8H2,1H3/b7-4+
InChIKeyJJUXGYANMDOGSL-QPJJXVBHSA-N
MW235.24 g/mol
LogP1.95
Rot. Bonds5

About (E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one

(E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one (PubChem CID 11333795) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one.

Molecular Properties

Compound Name(E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one
PubChem CID11333795
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one
SMILESCC(=O)CC(O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO4/c1-9(14)8-12(15)7-4-10-2-5-11(6-3-10)13(16)17/h2-7,12,15H,8H2,1H3/b7-4+
InChIKeyJJUXGYANMDOGSL-QPJJXVBHSA-N
XLogP1.95
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E,2S)-4-(4-nitrophenyl)but-3-en-2-ol
CID 23730866
(E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol
CID 171365744
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853
[(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate
CID 72545467
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 3730066
N-[4-(4-nitrophenyl)but-3-enyl]acetamide
CID 170488748
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
CID 88505164

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one?
The IUPAC name of (E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one (CID 11333795) is (E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one.
What is the SMILES notation for (E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one?
The canonical SMILES for (E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one is CC(=O)CC(O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one?
The InChIKey is JJUXGYANMDOGSL-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H13NO4/c1-9(14)8-12(15)7-4-10-2-5-11(6-3-10)13(16)17/h2-7,12,15H,8H2,1H3/b7-4+.
What are the key properties of (E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one?
(E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one has a molecular weight of 235.24 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one is sourced from PubChem (CID 11333795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).