2-fluoro-7-methyl-5-nitrocyclohepta-1,3,5-triene

C8H8FNO2 — CID 89091380

IUPAC2-fluoro-7-methyl-5-nitrocyclohepta-1,3,5-triene
SMILESCC1C=C(F)C=CC([N+](=O)[O-])=C1
InChIInChI=1S/C8H8FNO2/c1-6-4-7(9)2-3-8(5-6)10(11)12/h2-6H,1H3
InChIKeyISOJDRKNLDQTTI-UHFFFAOYSA-N
MW169.15 g/mol
LogP2.21
Rot. Bonds1

About 2-fluoro-7-methyl-5-nitrocyclohepta-1,3,5-triene

2-fluoro-7-methyl-5-nitrocyclohepta-1,3,5-triene (PubChem CID 89091380) has the molecular formula C8H8FNO2 and a molecular weight of 169.15 g/mol. Its IUPAC name is 2-fluoro-7-methyl-5-nitrocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-fluoro-7-methyl-5-nitrocyclohepta-1,3,5-triene
PubChem CID89091380
Molecular FormulaC8H8FNO2
Molecular Weight169.15 g/mol
Exact Mass169.05
IUPAC Name2-fluoro-7-methyl-5-nitrocyclohepta-1,3,5-triene
SMILESCC1C=C(F)C=CC([N+](=O)[O-])=C1
InChIInChI=1S/C8H8FNO2/c1-6-4-7(9)2-3-8(5-6)10(11)12/h2-6H,1H3
InChIKeyISOJDRKNLDQTTI-UHFFFAOYSA-N
XLogP2.21
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.15
LogP ≤ 52.21
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 2-fluoro-7-methyl-5-nitrocyclohepta-1,3,5-triene?
The IUPAC name of 2-fluoro-7-methyl-5-nitrocyclohepta-1,3,5-triene (CID 89091380) is 2-fluoro-7-methyl-5-nitrocyclohepta-1,3,5-triene.
What is the SMILES notation for 2-fluoro-7-methyl-5-nitrocyclohepta-1,3,5-triene?
The canonical SMILES for 2-fluoro-7-methyl-5-nitrocyclohepta-1,3,5-triene is CC1C=C(F)C=CC([N+](=O)[O-])=C1.
What is the InChIKey of 2-fluoro-7-methyl-5-nitrocyclohepta-1,3,5-triene?
The InChIKey is ISOJDRKNLDQTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO2/c1-6-4-7(9)2-3-8(5-6)10(11)12/h2-6H,1H3.
What are the key properties of 2-fluoro-7-methyl-5-nitrocyclohepta-1,3,5-triene?
2-fluoro-7-methyl-5-nitrocyclohepta-1,3,5-triene has a molecular weight of 169.15 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-methyl-5-nitrocyclohepta-1,3,5-triene is sourced from PubChem (CID 89091380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).