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

C7H8FNO2 — CID 89051061

IUPAC2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene
SMILESCC1C=C([N+](=O)[O-])C(F)=CC1
InChIInChI=1S/C7H8FNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h3-5H,2H2,1H3
InChIKeyZBYDOEYZSHCORR-UHFFFAOYSA-N
MW157.14 g/mol
LogP2.04
Rot. Bonds1

About 2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene

2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene (PubChem CID 89051061) has the molecular formula C7H8FNO2 and a molecular weight of 157.14 g/mol. Its IUPAC name is 2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene
PubChem CID89051061
Molecular FormulaC7H8FNO2
Molecular Weight157.14 g/mol
Exact Mass157.05
IUPAC Name2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene
SMILESCC1C=C([N+](=O)[O-])C(F)=CC1
InChIInChI=1S/C7H8FNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h3-5H,2H2,1H3
InChIKeyZBYDOEYZSHCORR-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
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

5-Fluoro-6-methyl-5-nitrocyclohexa-1,3-diene
CID 18667735
1-Fluoro-3-nitrocyclohexa-1,3-diene
CID 22179311
6-Chloro-2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene
CID 57570511
1-Fluoro-5-methylidene-4-nitrocyclohexa-1,3-diene
CID 68672461
1-Fluoro-3-nitrotoluene
CID 69422064
2-Fluoro-3-nitrocyclohexa-1,3-diene
CID 70350139
2,6-Difluoro-5-methyl-3-nitrocyclohexa-1,3-diene
CID 88976764
2-Fluoro-5-methyl-1-nitrocyclohexa-1,3-diene
CID 89028210
(5R)-2-fluoro-5,6-dimethyl-3-nitrocyclohepta-1,3-diene
CID 89051039
2-Fluoro-7-methyl-5-nitrocyclohepta-1,3,5-triene
CID 89091380
(5R)-2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene
CID 89363628
2-Fluoro-6-methyl-3-nitrocyclohepta-1,3-diene
CID 90360721

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene?
The IUPAC name of 2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene (CID 89051061) is 2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene?
The canonical SMILES for 2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene is CC1C=C([N+](=O)[O-])C(F)=CC1.
What is the InChIKey of 2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene?
The InChIKey is ZBYDOEYZSHCORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h3-5H,2H2,1H3.
What are the key properties of 2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene?
2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene has a molecular weight of 157.14 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 89051061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).