4-(3-hydroxy-4-nitrophenyl)but-3-enal

C10H9NO4 — CID 170482322

IUPAC4-(3-hydroxy-4-nitrophenyl)but-3-enal
SMILESO=CCC=Cc1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C10H9NO4/c12-6-2-1-3-8-4-5-9(11(14)15)10(13)7-8/h1,3-7,13H,2H2
InChIKeyFMOCPPOBZUPGNO-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.90
Rot. Bonds4

About 4-(3-hydroxy-4-nitrophenyl)but-3-enal

4-(3-hydroxy-4-nitrophenyl)but-3-enal (PubChem CID 170482322) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 4-(3-hydroxy-4-nitrophenyl)but-3-enal.

Molecular Properties

Compound Name4-(3-hydroxy-4-nitrophenyl)but-3-enal
PubChem CID170482322
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name4-(3-hydroxy-4-nitrophenyl)but-3-enal
SMILESO=CCC=Cc1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C10H9NO4/c12-6-2-1-3-8-4-5-9(11(14)15)10(13)7-8/h1,3-7,13H,2H2
InChIKeyFMOCPPOBZUPGNO-UHFFFAOYSA-N
XLogP1.90
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': 'aldehyde', '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

5-(3-chloroprop-1-enyl)-2-nitrophenol
CID 169477764
5-(4-bromobut-1-enyl)-2-nitrophenol
CID 170497905
5-[4-(methylamino)but-1-enyl]-2-nitrophenol
CID 170496213
2-nitro-4-(4-oxobut-1-enyl)benzaldehyde
CID 170482531
(E)-3-(3-hydroxy-4-nitrophenyl)prop-2-enamide
CID 21184793
2-hydroxy-4-(4-oxobut-1-enyl)benzaldehyde
CID 170481714
4-(4-acetyl-3-hydroxyphenyl)but-3-enal
CID 170482122
(E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 59917054
2-hydroxy-5-(4-oxobut-1-enyl)benzaldehyde
CID 170481700
4-(3-fluoro-4-hydroxyphenyl)but-3-enal
CID 170481448
4-(4-chlorobut-1-enyl)-2-nitrophenol
CID 170499602
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-nitrophenyl)but-3-enal?
The IUPAC name of 4-(3-hydroxy-4-nitrophenyl)but-3-enal (CID 170482322) is 4-(3-hydroxy-4-nitrophenyl)but-3-enal.
What is the SMILES notation for 4-(3-hydroxy-4-nitrophenyl)but-3-enal?
The canonical SMILES for 4-(3-hydroxy-4-nitrophenyl)but-3-enal is O=CCC=Cc1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of 4-(3-hydroxy-4-nitrophenyl)but-3-enal?
The InChIKey is FMOCPPOBZUPGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c12-6-2-1-3-8-4-5-9(11(14)15)10(13)7-8/h1,3-7,13H,2H2.
What are the key properties of 4-(3-hydroxy-4-nitrophenyl)but-3-enal?
4-(3-hydroxy-4-nitrophenyl)but-3-enal has a molecular weight of 207.19 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-nitrophenyl)but-3-enal is sourced from PubChem (CID 170482322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).