(Z)-1-(4-acetylphenyl)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-en-1-one

C17H13N3O5 — CID 135442758

IUPAC(Z)-1-(4-acetylphenyl)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-en-1-one
SMILESCC(=O)c1ccc(C(=O)C(=C/O)/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H13N3O5/c1-11(22)12-2-4-13(5-3-12)17(23)16(10-21)19-18-14-6-8-15(9-7-14)20(24)25/h2-10,21H,1H3/b16-10-,19-18+
InChIKeySXIQJPAICLCLNU-ABFYXFRKSA-N
MW339.31 g/mol
LogP4.16
Rot. Bonds6

About (Z)-1-(4-acetylphenyl)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-en-1-one

(Z)-1-(4-acetylphenyl)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-en-1-one (PubChem CID 135442758) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is (Z)-1-(4-acetylphenyl)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-acetylphenyl)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-en-1-one
PubChem CID135442758
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name(Z)-1-(4-acetylphenyl)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-en-1-one
SMILESCC(=O)c1ccc(C(=O)C(=C/O)/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H13N3O5/c1-11(22)12-2-4-13(5-3-12)17(23)16(10-21)19-18-14-6-8-15(9-7-14)20(24)25/h2-10,21H,1H3/b16-10-,19-18+
InChIKeySXIQJPAICLCLNU-ABFYXFRKSA-N
XLogP4.16
TPSA122.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-nitrophenyl)methylideneamino]phenyl]ethanone
CID 620155
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
3-[(Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-enoyl]chromen-2-one
CID 135442814
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
CID 88505164
(E)-3-hydroxy-1-(4-methoxyphenyl)-2-phenyldiazenylprop-2-en-1-one
CID 135550150
methyl-(4-nitrophenyl)diazene
CID 20760343
3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135496450
2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]propan-1-one
CID 142723020
N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 11537316
3-(2-ethylidenehydrazinyl)-2-methyl-1-(4-nitrophenyl)prop-2-en-1-one
CID 131886609
(E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-nitrophenyl)diazenyl]but-3-en-2-one
CID 135429787

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-acetylphenyl)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-acetylphenyl)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-en-1-one (CID 135442758) is (Z)-1-(4-acetylphenyl)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-acetylphenyl)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-acetylphenyl)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-en-1-one is CC(=O)c1ccc(C(=O)C(=C/O)/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (Z)-1-(4-acetylphenyl)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-en-1-one?
The InChIKey is SXIQJPAICLCLNU-ABFYXFRKSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-11(22)12-2-4-13(5-3-12)17(23)16(10-21)19-18-14-6-8-15(9-7-14)20(24)25/h2-10,21H,1H3/b16-10-,19-18+.
What are the key properties of (Z)-1-(4-acetylphenyl)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-en-1-one?
(Z)-1-(4-acetylphenyl)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-en-1-one has a molecular weight of 339.31 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-acetylphenyl)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-en-1-one is sourced from PubChem (CID 135442758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).