1-chloro-4-fluoro-2-[(E)-1-nitrobut-1-enyl]benzene

C10H9ClFNO2 — CID 58252364

IUPAC1-chloro-4-fluoro-2-[(E)-1-nitrobut-1-enyl]benzene
SMILESCC/C=C(\c1cc(F)ccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C10H9ClFNO2/c1-2-3-10(13(14)15)8-6-7(12)4-5-9(8)11/h3-6H,2H2,1H3/b10-3+
InChIKeyKTPJLXDRAFICKZ-XCVCLJGOSA-N
MW229.64 g/mol
LogP3.51
Rot. Bonds3

About 1-chloro-4-fluoro-2-[(E)-1-nitrobut-1-enyl]benzene

1-chloro-4-fluoro-2-[(E)-1-nitrobut-1-enyl]benzene (PubChem CID 58252364) has the molecular formula C10H9ClFNO2 and a molecular weight of 229.64 g/mol. Its IUPAC name is 1-chloro-4-fluoro-2-[(E)-1-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name1-chloro-4-fluoro-2-[(E)-1-nitrobut-1-enyl]benzene
PubChem CID58252364
Molecular FormulaC10H9ClFNO2
Molecular Weight229.64 g/mol
Exact Mass229.03
IUPAC Name1-chloro-4-fluoro-2-[(E)-1-nitrobut-1-enyl]benzene
SMILESCC/C=C(\c1cc(F)ccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C10H9ClFNO2/c1-2-3-10(13(14)15)8-6-7(12)4-5-9(8)11/h3-6H,2H2,1H3/b10-3+
InChIKeyKTPJLXDRAFICKZ-XCVCLJGOSA-N
XLogP3.51
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.64
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Chloro-4-(2-nitropropenyl)-benzene
CID 708815
1-Chloro-4-(2-nitro-1-propen-1-yl)benzene
CID 120341
1-(2-Chlorophenyl)-2-nitropropene
CID 5841110
2-Chloro-4-fluoro-5-nitrotoluene
CID 10103979
1-(4-Chlorophenyl)-2-nitropropene
CID 1809354
1-Chloro-4-[(1E)-2-nitrobut-1-EN-1-YL]benzene
CID 5354640
Benzene, 1-chloro-2-(2-nitro-1-propenyl)-
CID 5370520
1-Chloro-2-(2-nitroprop-1-en-1-yl)benzene
CID 297476
2-Chloro-4-fluoro-6-nitrotoluene
CID 2773699
1-Chloro-2-ethyl-5-nitrobenzene
CID 4113449
1-Chloro-3-fluoro-2-methyl-4-nitrobenzene
CID 54074226
1-Chloro-3-fluoro-2-(2-nitroethyl)benzene
CID 82126197

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-fluoro-2-[(E)-1-nitrobut-1-enyl]benzene?
The IUPAC name of 1-chloro-4-fluoro-2-[(E)-1-nitrobut-1-enyl]benzene (CID 58252364) is 1-chloro-4-fluoro-2-[(E)-1-nitrobut-1-enyl]benzene.
What is the SMILES notation for 1-chloro-4-fluoro-2-[(E)-1-nitrobut-1-enyl]benzene?
The canonical SMILES for 1-chloro-4-fluoro-2-[(E)-1-nitrobut-1-enyl]benzene is CC/C=C(\c1cc(F)ccc1Cl)[N+](=O)[O-].
What is the InChIKey of 1-chloro-4-fluoro-2-[(E)-1-nitrobut-1-enyl]benzene?
The InChIKey is KTPJLXDRAFICKZ-XCVCLJGOSA-N. The full InChI is InChI=1S/C10H9ClFNO2/c1-2-3-10(13(14)15)8-6-7(12)4-5-9(8)11/h3-6H,2H2,1H3/b10-3+.
What are the key properties of 1-chloro-4-fluoro-2-[(E)-1-nitrobut-1-enyl]benzene?
1-chloro-4-fluoro-2-[(E)-1-nitrobut-1-enyl]benzene has a molecular weight of 229.64 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-fluoro-2-[(E)-1-nitrobut-1-enyl]benzene is sourced from PubChem (CID 58252364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).