but-1-ene;1-fluoro-2-nitrobenzene

C10H12FNO2 — CID 143489277

IUPACbut-1-ene;1-fluoro-2-nitrobenzene
SMILESC=CCC.O=[N+]([O-])c1ccccc1F
InChIInChI=1S/C6H4FNO2.C4H8/c7-5-3-1-2-4-6(5)8(9)10;1-3-4-2/h1-4H;3H,1,4H2,2H3
InChIKeyRTWHJSYAILRWQV-UHFFFAOYSA-N
MW197.21 g/mol
LogP3.32
Rot. Bonds2

About but-1-ene;1-fluoro-2-nitrobenzene

but-1-ene;1-fluoro-2-nitrobenzene (PubChem CID 143489277) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is but-1-ene;1-fluoro-2-nitrobenzene.

Molecular Properties

Compound Namebut-1-ene;1-fluoro-2-nitrobenzene
PubChem CID143489277
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Namebut-1-ene;1-fluoro-2-nitrobenzene
SMILESC=CCC.O=[N+]([O-])c1ccccc1F
InChIInChI=1S/C6H4FNO2.C4H8/c7-5-3-1-2-4-6(5)8(9)10;1-3-4-2/h1-4H;3H,1,4H2,2H3
InChIKeyRTWHJSYAILRWQV-UHFFFAOYSA-N
XLogP3.32
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;1-fluoro-2-nitrobenzene?
The IUPAC name of but-1-ene;1-fluoro-2-nitrobenzene (CID 143489277) is but-1-ene;1-fluoro-2-nitrobenzene.
What is the SMILES notation for but-1-ene;1-fluoro-2-nitrobenzene?
The canonical SMILES for but-1-ene;1-fluoro-2-nitrobenzene is C=CCC.O=[N+]([O-])c1ccccc1F.
What is the InChIKey of but-1-ene;1-fluoro-2-nitrobenzene?
The InChIKey is RTWHJSYAILRWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4FNO2.C4H8/c7-5-3-1-2-4-6(5)8(9)10;1-3-4-2/h1-4H;3H,1,4H2,2H3.
What are the key properties of but-1-ene;1-fluoro-2-nitrobenzene?
but-1-ene;1-fluoro-2-nitrobenzene has a molecular weight of 197.21 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;1-fluoro-2-nitrobenzene is sourced from PubChem (CID 143489277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).