5-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene

C7H8FNO2 — CID 69422064

IUPAC5-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene
SMILESCC1(F)C=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C7H8FNO2/c1-7(8)4-2-3-6(5-7)9(10)11/h2-4H,5H2,1H3
InChIKeyOHAATIUGTWTBSD-UHFFFAOYSA-N
MW157.14 g/mol
LogP1.84
Rot. Bonds1

About 5-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene

5-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene (PubChem CID 69422064) has the molecular formula C7H8FNO2 and a molecular weight of 157.14 g/mol. Its IUPAC name is 5-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene
PubChem CID69422064
Molecular FormulaC7H8FNO2
Molecular Weight157.14 g/mol
Exact Mass157.05
IUPAC Name5-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene
SMILESCC1(F)C=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C7H8FNO2/c1-7(8)4-2-3-6(5-7)9(10)11/h2-4H,5H2,1H3
InChIKeyOHAATIUGTWTBSD-UHFFFAOYSA-N
XLogP1.84
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.14
LogP ≤ 51.84
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

Fluoronitrocyclohexadiene
CID 90151858
Nitrocyclohexadiene
CID 11205752
Methylnitrocyclo-hexadiene
CID 14111339
m-Dinitrotoluol
CID 87587883
p-Dinitrotoluol
CID 88299749
5-Fluoro-6-methyl-5-nitrocyclohexa-1,3-diene
CID 18667735
2-Fluoro-4-methyl-1-nitrocyclohexa-1,3-diene
CID 22364823
1-Fluoro-4-nitrocyclohexa-1,3-diene
CID 66586166
5-Fluoro-1-methyl-4-nitrocyclohexa-1,3-diene
CID 68230697
1-Fluoro-5-methylidene-4-nitrocyclohexa-1,3-diene
CID 68672461
5-Fluoro-2-nitrocyclohexa-1,3-diene
CID 70343653
2,6-Difluoro-5-methyl-3-nitrocyclohexa-1,3-diene
CID 88976764

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene (CID 69422064) is 5-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene is CC1(F)C=CC=C([N+](=O)[O-])C1.
What is the InChIKey of 5-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene?
The InChIKey is OHAATIUGTWTBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2/c1-7(8)4-2-3-6(5-7)9(10)11/h2-4H,5H2,1H3.
What are the key properties of 5-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene?
5-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene has a molecular weight of 157.14 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 69422064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).