1-fluoro-3-(1-nitroethenyl)benzene

C8H6FNO2 — CID 87098902

IUPAC1-fluoro-3-(1-nitroethenyl)benzene
SMILESC=C(c1cccc(F)c1)[N+](=O)[O-]
InChIInChI=1S/C8H6FNO2/c1-6(10(11)12)7-3-2-4-8(9)5-7/h2-5H,1H2
InChIKeyMVDJLERWEHFMSL-UHFFFAOYSA-N
MW167.14 g/mol
LogP2.07
Rot. Bonds2

About 1-fluoro-3-(1-nitroethenyl)benzene

1-fluoro-3-(1-nitroethenyl)benzene (PubChem CID 87098902) has the molecular formula C8H6FNO2 and a molecular weight of 167.14 g/mol. Its IUPAC name is 1-fluoro-3-(1-nitroethenyl)benzene.

Molecular Properties

Compound Name1-fluoro-3-(1-nitroethenyl)benzene
PubChem CID87098902
Molecular FormulaC8H6FNO2
Molecular Weight167.14 g/mol
Exact Mass167.04
IUPAC Name1-fluoro-3-(1-nitroethenyl)benzene
SMILESC=C(c1cccc(F)c1)[N+](=O)[O-]
InChIInChI=1S/C8H6FNO2/c1-6(10(11)12)7-3-2-4-8(9)5-7/h2-5H,1H2
InChIKeyMVDJLERWEHFMSL-UHFFFAOYSA-N
XLogP2.07
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.14
LogP ≤ 52.07
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-3-(1-nitroethenyl)benzene?
The IUPAC name of 1-fluoro-3-(1-nitroethenyl)benzene (CID 87098902) is 1-fluoro-3-(1-nitroethenyl)benzene.
What is the SMILES notation for 1-fluoro-3-(1-nitroethenyl)benzene?
The canonical SMILES for 1-fluoro-3-(1-nitroethenyl)benzene is C=C(c1cccc(F)c1)[N+](=O)[O-].
What is the InChIKey of 1-fluoro-3-(1-nitroethenyl)benzene?
The InChIKey is MVDJLERWEHFMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO2/c1-6(10(11)12)7-3-2-4-8(9)5-7/h2-5H,1H2.
What are the key properties of 1-fluoro-3-(1-nitroethenyl)benzene?
1-fluoro-3-(1-nitroethenyl)benzene has a molecular weight of 167.14 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(1-nitroethenyl)benzene is sourced from PubChem (CID 87098902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).