2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene

C9H8FNO2 — CID 70317435

IUPAC2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C9H8FNO2/c1-6(2)7-4-3-5-8(9(7)10)11(12)13/h3-5H,1H2,2H3
InChIKeyGOFRUAPGMOJBGX-UHFFFAOYSA-N
MW181.17 g/mol
LogP2.77
Rot. Bonds2

About 2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene

2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene (PubChem CID 70317435) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene
PubChem CID70317435
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C9H8FNO2/c1-6(2)7-4-3-5-8(9(7)10)11(12)13/h3-5H,1H2,2H3
InChIKeyGOFRUAPGMOJBGX-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
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

2-fluoro-3-nitrobenzenethiol
CID 150966196
2-fluoro-1-nitro-3-propan-2-ylbenzene
CID 59860466
2-fluoro-N,N-dimethyl-3-nitroaniline
CID 131699647
benzyl 2-fluoro-3-nitrobenzoate
CID 169449001
1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene
CID 147694949
3-nitro-4-prop-1-en-2-ylphenol
CID 155581296
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
1-nitro-2-[1-[1-(2-nitrophenyl)ethenoxy]ethenyl]benzene
CID 22352871
2-fluoro-3-nitrobenzonitrile
CID 23291017
1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene
CID 134617355
1-(difluoromethyl)-2-fluoro-3-nitrobenzene
CID 46311780
3-nitro-2-prop-1-en-2-ylpyridine
CID 170548751

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene?
The IUPAC name of 2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene (CID 70317435) is 2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene.
What is the SMILES notation for 2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene?
The canonical SMILES for 2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene is C=C(C)c1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene?
The InChIKey is GOFRUAPGMOJBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c1-6(2)7-4-3-5-8(9(7)10)11(12)13/h3-5H,1H2,2H3.
What are the key properties of 2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene?
2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene has a molecular weight of 181.17 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene is sourced from PubChem (CID 70317435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).