(E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one

C11H10ClN3O5 — CID 177489426

IUPAC(E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/N=N/c1cc(Cl)c([N+](=O)[O-])cc1O)=C(/C)O
InChIInChI=1S/C11H10ClN3O5/c1-5(16)11(6(2)17)14-13-8-3-7(12)9(15(19)20)4-10(8)18/h3-4,16,18H,1-2H3/b11-5+,14-13+
InChIKeyHUKGSXIKNDEMKM-ZNTOYHHLSA-N
MW299.67 g/mol
LogP3.42
Rot. Bonds4

About (E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one

(E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one (PubChem CID 177489426) has the molecular formula C11H10ClN3O5 and a molecular weight of 299.67 g/mol. Its IUPAC name is (E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one
PubChem CID177489426
Molecular FormulaC11H10ClN3O5
Molecular Weight299.67 g/mol
Exact Mass299.03
IUPAC Name(E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/N=N/c1cc(Cl)c([N+](=O)[O-])cc1O)=C(/C)O
InChIInChI=1S/C11H10ClN3O5/c1-5(16)11(6(2)17)14-13-8-3-7(12)9(15(19)20)4-10(8)18/h3-4,16,18H,1-2H3/b11-5+,14-13+
InChIKeyHUKGSXIKNDEMKM-ZNTOYHHLSA-N
XLogP3.42
TPSA125.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.67
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135528660
2-azido-4-chloro-5-nitrophenol
CID 151690041
3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid
CID 177428286
1-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 135571121
(Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate
CID 135696460
methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364576
[2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]arsonic acid
CID 137183643
(Z)-3-hydroxy-2-[(2-hydroxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 135941732
2-(5-chloro-2-hydroxy-4-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 53270575
(E)-3-hydroxy-2-[(4-methoxy-2-nitrophenyl)diazenyl]-N-methylbut-2-enamide
CID 135624063
1-(2-bromo-5-chloro-4-nitrophenyl)ethanone
CID 131491597
4-[(4-chloro-2-nitrophenyl)diazenyl]benzene-1,3-diol
CID 135554972

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of (E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one (CID 177489426) is (E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for (E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one is CC(=O)C(/N=N/c1cc(Cl)c([N+](=O)[O-])cc1O)=C(/C)O.
What is the InChIKey of (E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one?
The InChIKey is HUKGSXIKNDEMKM-ZNTOYHHLSA-N. The full InChI is InChI=1S/C11H10ClN3O5/c1-5(16)11(6(2)17)14-13-8-3-7(12)9(15(19)20)4-10(8)18/h3-4,16,18H,1-2H3/b11-5+,14-13+.
What are the key properties of (E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one?
(E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one has a molecular weight of 299.67 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 177489426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).