(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one

C10H9NO4 — CID 92531331

IUPAC(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one
SMILESCC(=O)/C=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H9NO4/c1-7(12)2-3-8-6-9(11(14)15)4-5-10(8)13/h2-6,13H,1H3/b3-2-
InChIKeyFNXHBARMWISRHV-IHWYPQMZSA-N
MW207.19 g/mol
LogP1.90
Rot. Bonds3

About (Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one

(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one (PubChem CID 92531331) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is (Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one
PubChem CID92531331
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one
SMILESCC(=O)/C=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H9NO4/c1-7(12)2-3-8-6-9(11(14)15)4-5-10(8)13/h2-6,13H,1H3/b3-2-
InChIKeyFNXHBARMWISRHV-IHWYPQMZSA-N
XLogP1.90
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(methylamino)prop-1-enyl]-4-nitrophenol
CID 169474036
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
CID 151360261
2-(3-bromoprop-1-enyl)-4-nitrophenol
CID 169475913
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol
CID 118720095
4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one
CID 67020173
acetic acid;bis(2,4-dinitrophenol)
CID 88801874
(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 6921604
4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol
CID 177457171
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346
(E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 169226730

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one?
The IUPAC name of (Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one (CID 92531331) is (Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one?
The canonical SMILES for (Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one is CC(=O)/C=C\c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of (Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one?
The InChIKey is FNXHBARMWISRHV-IHWYPQMZSA-N. The full InChI is InChI=1S/C10H9NO4/c1-7(12)2-3-8-6-9(11(14)15)4-5-10(8)13/h2-6,13H,1H3/b3-2-.
What are the key properties of (Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one?
(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one has a molecular weight of 207.19 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one is sourced from PubChem (CID 92531331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).