(Z)-1-(2-fluoro-5-nitrophenyl)but-2-en-1-one

C10H8FNO3 — CID 139227167

IUPAC(Z)-1-(2-fluoro-5-nitrophenyl)but-2-en-1-one
SMILESC/C=C\C(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H8FNO3/c1-2-3-10(13)8-6-7(12(14)15)4-5-9(8)11/h2-6H,1H3/b3-2-
InChIKeyFIFBVRSTOIUORU-IHWYPQMZSA-N
MW209.18 g/mol
LogP2.49
Rot. Bonds3

About (Z)-1-(2-fluoro-5-nitrophenyl)but-2-en-1-one

(Z)-1-(2-fluoro-5-nitrophenyl)but-2-en-1-one (PubChem CID 139227167) has the molecular formula C10H8FNO3 and a molecular weight of 209.18 g/mol. Its IUPAC name is (Z)-1-(2-fluoro-5-nitrophenyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(2-fluoro-5-nitrophenyl)but-2-en-1-one
PubChem CID139227167
Molecular FormulaC10H8FNO3
Molecular Weight209.18 g/mol
Exact Mass209.05
IUPAC Name(Z)-1-(2-fluoro-5-nitrophenyl)but-2-en-1-one
SMILESC/C=C\C(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H8FNO3/c1-2-3-10(13)8-6-7(12(14)15)4-5-9(8)11/h2-6H,1H3/b3-2-
InChIKeyFIFBVRSTOIUORU-IHWYPQMZSA-N
XLogP2.49
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
N'-acetyl-2-fluoro-5-nitrobenzohydrazide
CID 61216707
2-fluoro-5-nitrobenzenecarbothioyl chloride
CID 135379049
2-fluoro-N-(4-methylphenyl)-5-nitrobenzamide
CID 43377467
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]propanoic acid
CID 54991135
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508455
2-fluoro-N-(2-methoxyethoxy)-5-nitrobenzamide
CID 82722467
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
(E)-3-(4-chlorophenyl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
CID 6081182
N-(4-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 43377429

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2-fluoro-5-nitrophenyl)but-2-en-1-one?
The IUPAC name of (Z)-1-(2-fluoro-5-nitrophenyl)but-2-en-1-one (CID 139227167) is (Z)-1-(2-fluoro-5-nitrophenyl)but-2-en-1-one.
What is the SMILES notation for (Z)-1-(2-fluoro-5-nitrophenyl)but-2-en-1-one?
The canonical SMILES for (Z)-1-(2-fluoro-5-nitrophenyl)but-2-en-1-one is C/C=C\C(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (Z)-1-(2-fluoro-5-nitrophenyl)but-2-en-1-one?
The InChIKey is FIFBVRSTOIUORU-IHWYPQMZSA-N. The full InChI is InChI=1S/C10H8FNO3/c1-2-3-10(13)8-6-7(12(14)15)4-5-9(8)11/h2-6H,1H3/b3-2-.
What are the key properties of (Z)-1-(2-fluoro-5-nitrophenyl)but-2-en-1-one?
(Z)-1-(2-fluoro-5-nitrophenyl)but-2-en-1-one has a molecular weight of 209.18 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2-fluoro-5-nitrophenyl)but-2-en-1-one is sourced from PubChem (CID 139227167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).