(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one

C10H8FNO3 — CID 11586518

IUPAC(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one
SMILESCC(=O)/C(F)=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8FNO3/c1-7(13)10(11)6-8-2-4-9(5-3-8)12(14)15/h2-6H,1H3/b10-6-
InChIKeyRCJVDIFLPQZEBL-POHAHGRESA-N
MW209.18 g/mol
LogP2.49
Rot. Bonds3

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

(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one (PubChem CID 11586518) has the molecular formula C10H8FNO3 and a molecular weight of 209.18 g/mol. Its IUPAC name is (Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one
PubChem CID11586518
Molecular FormulaC10H8FNO3
Molecular Weight209.18 g/mol
Exact Mass209.05
IUPAC Name(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one
SMILESCC(=O)/C(F)=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8FNO3/c1-7(13)10(11)6-8-2-4-9(5-3-8)12(14)15/h2-6H,1H3/b10-6-
InChIKeyRCJVDIFLPQZEBL-POHAHGRESA-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': 'ene_one_hal(17)', '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

1-[(E)-2-fluorobut-1-enyl]-4-nitrobenzene
CID 44549550
propan-2-yl (2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 11747843
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
4-nitrophenol;propan-2-one
CID 18924338
1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene
CID 11299727
(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid
CID 66488736
propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 70607709
methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 10912370
trimethyl-[(2Z,4E)-4-methyl-5-(4-nitrophenyl)penta-2,4-dien-2-yl]stannane
CID 11552342
[2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid
CID 23271390
1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
CID 88505164
2,3-bis(4-nitrophenyl)prop-2-enamide
CID 141151082

Frequently Asked Questions

What is the IUPAC name of (Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one?
The IUPAC name of (Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one (CID 11586518) is (Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one?
The canonical SMILES for (Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one is CC(=O)/C(F)=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one?
The InChIKey is RCJVDIFLPQZEBL-POHAHGRESA-N. The full InChI is InChI=1S/C10H8FNO3/c1-7(13)10(11)6-8-2-4-9(5-3-8)12(14)15/h2-6H,1H3/b10-6-.
What are the key properties of (Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one?
(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-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)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one is sourced from PubChem (CID 11586518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).