2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid

C10H8FNO5 — CID 141076588

IUPAC2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid
SMILESCC(O)=C(C(=O)O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8FNO5/c1-5(13)9(10(14)15)7-3-2-6(11)4-8(7)12(16)17/h2-4,13H,1H3,(H,14,15)
InChIKeySDOMBDOSQCAFKG-UHFFFAOYSA-N
MW241.17 g/mol
LogP2.11
Rot. Bonds3

About 2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid

2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid (PubChem CID 141076588) has the molecular formula C10H8FNO5 and a molecular weight of 241.17 g/mol. Its IUPAC name is 2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid
PubChem CID141076588
Molecular FormulaC10H8FNO5
Molecular Weight241.17 g/mol
Exact Mass241.04
IUPAC Name2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid
SMILESCC(O)=C(C(=O)O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8FNO5/c1-5(13)9(10(14)15)7-3-2-6(11)4-8(7)12(16)17/h2-4,13H,1H3,(H,14,15)
InChIKeySDOMBDOSQCAFKG-UHFFFAOYSA-N
XLogP2.11
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

ethyl 4-fluoro-2-nitrobenzoate
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4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide
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4-fluoro-2-nitrobenzenecarboximidamide
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azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
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4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one
CID 70620551
N-cyclopropyl-4-fluoro-2-nitrobenzamide
CID 112698911
4-fluoro-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120832941
N-[(2S)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzamide
CID 120506353
4-fluoro-N-(2-fluoro-4-hydroxyphenyl)-2-nitrobenzamide
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CID 169304908

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid?
The IUPAC name of 2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid (CID 141076588) is 2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid.
What is the SMILES notation for 2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid?
The canonical SMILES for 2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid is CC(O)=C(C(=O)O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid?
The InChIKey is SDOMBDOSQCAFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO5/c1-5(13)9(10(14)15)7-3-2-6(11)4-8(7)12(16)17/h2-4,13H,1H3,(H,14,15).
What are the key properties of 2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid?
2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid has a molecular weight of 241.17 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid is sourced from PubChem (CID 141076588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).