1-fluoro-4-(3-methyl-1-nitrobut-1-enyl)benzene

C11H12FNO2 — CID 86056085

IUPAC1-fluoro-4-(3-methyl-1-nitrobut-1-enyl)benzene
SMILESCC(C)C=C(c1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H12FNO2/c1-8(2)7-11(13(14)15)9-3-5-10(12)6-4-9/h3-8H,1-2H3
InChIKeyAJUOJXRSEOSJSM-UHFFFAOYSA-N
MW209.22 g/mol
LogP3.10
Rot. Bonds3

About 1-fluoro-4-(3-methyl-1-nitrobut-1-enyl)benzene

1-fluoro-4-(3-methyl-1-nitrobut-1-enyl)benzene (PubChem CID 86056085) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 1-fluoro-4-(3-methyl-1-nitrobut-1-enyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(3-methyl-1-nitrobut-1-enyl)benzene
PubChem CID86056085
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name1-fluoro-4-(3-methyl-1-nitrobut-1-enyl)benzene
SMILESCC(C)C=C(c1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H12FNO2/c1-8(2)7-11(13(14)15)9-3-5-10(12)6-4-9/h3-8H,1-2H3
InChIKeyAJUOJXRSEOSJSM-UHFFFAOYSA-N
XLogP3.10
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 53.10
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-(3-methyl-1-nitrobut-1-enyl)benzene?
The IUPAC name of 1-fluoro-4-(3-methyl-1-nitrobut-1-enyl)benzene (CID 86056085) is 1-fluoro-4-(3-methyl-1-nitrobut-1-enyl)benzene.
What is the SMILES notation for 1-fluoro-4-(3-methyl-1-nitrobut-1-enyl)benzene?
The canonical SMILES for 1-fluoro-4-(3-methyl-1-nitrobut-1-enyl)benzene is CC(C)C=C(c1ccc(F)cc1)[N+](=O)[O-].
What is the InChIKey of 1-fluoro-4-(3-methyl-1-nitrobut-1-enyl)benzene?
The InChIKey is AJUOJXRSEOSJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-8(2)7-11(13(14)15)9-3-5-10(12)6-4-9/h3-8H,1-2H3.
What are the key properties of 1-fluoro-4-(3-methyl-1-nitrobut-1-enyl)benzene?
1-fluoro-4-(3-methyl-1-nitrobut-1-enyl)benzene has a molecular weight of 209.22 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(3-methyl-1-nitrobut-1-enyl)benzene is sourced from PubChem (CID 86056085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).