1-fluoro-4-[(E)-1-nitroprop-1-enyl]benzene

C9H8FNO2 — CID 135078988

IUPAC1-fluoro-4-[(E)-1-nitroprop-1-enyl]benzene
SMILESC/C=C(\c1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C9H8FNO2/c1-2-9(11(12)13)7-3-5-8(10)6-4-7/h2-6H,1H3/b9-2+
InChIKeyFQWBDKVFJXGSKC-XNWCZRBMSA-N
MW181.17 g/mol
LogP2.46
Rot. Bonds2

About 1-fluoro-4-[(E)-1-nitroprop-1-enyl]benzene

1-fluoro-4-[(E)-1-nitroprop-1-enyl]benzene (PubChem CID 135078988) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 1-fluoro-4-[(E)-1-nitroprop-1-enyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[(E)-1-nitroprop-1-enyl]benzene
PubChem CID135078988
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name1-fluoro-4-[(E)-1-nitroprop-1-enyl]benzene
SMILESC/C=C(\c1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C9H8FNO2/c1-2-9(11(12)13)7-3-5-8(10)6-4-7/h2-6H,1H3/b9-2+
InChIKeyFQWBDKVFJXGSKC-XNWCZRBMSA-N
XLogP2.46
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[(E)-1-nitroprop-1-enyl]benzene?
The IUPAC name of 1-fluoro-4-[(E)-1-nitroprop-1-enyl]benzene (CID 135078988) is 1-fluoro-4-[(E)-1-nitroprop-1-enyl]benzene.
What is the SMILES notation for 1-fluoro-4-[(E)-1-nitroprop-1-enyl]benzene?
The canonical SMILES for 1-fluoro-4-[(E)-1-nitroprop-1-enyl]benzene is C/C=C(\c1ccc(F)cc1)[N+](=O)[O-].
What is the InChIKey of 1-fluoro-4-[(E)-1-nitroprop-1-enyl]benzene?
The InChIKey is FQWBDKVFJXGSKC-XNWCZRBMSA-N. The full InChI is InChI=1S/C9H8FNO2/c1-2-9(11(12)13)7-3-5-8(10)6-4-7/h2-6H,1H3/b9-2+.
What are the key properties of 1-fluoro-4-[(E)-1-nitroprop-1-enyl]benzene?
1-fluoro-4-[(E)-1-nitroprop-1-enyl]benzene has a molecular weight of 181.17 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[(E)-1-nitroprop-1-enyl]benzene is sourced from PubChem (CID 135078988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).