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

C7H8FNO2 — CID 143012855

IUPAC4-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene
SMILESCC1CC([N+](=O)[O-])=CC=C1F
InChIInChI=1S/C7H8FNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-3,5H,4H2,1H3
InChIKeyPFVMAOJJAMXKFX-UHFFFAOYSA-N
MW157.14 g/mol
LogP2.04
Rot. Bonds1

About 4-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene

4-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene (PubChem CID 143012855) has the molecular formula C7H8FNO2 and a molecular weight of 157.14 g/mol. Its IUPAC name is 4-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name4-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene
PubChem CID143012855
Molecular FormulaC7H8FNO2
Molecular Weight157.14 g/mol
Exact Mass157.05
IUPAC Name4-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene
SMILESCC1CC([N+](=O)[O-])=CC=C1F
InChIInChI=1S/C7H8FNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-3,5H,4H2,1H3
InChIKeyPFVMAOJJAMXKFX-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

Methylnitrocyclo-hexadiene
CID 14111339
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
1-Fluoro-3-nitrotoluene
CID 69422064
2,6-Difluoro-5-methyl-3-nitrocyclohexa-1,3-diene
CID 88976764
2-Fluoro-5-methyl-1-nitrocyclohexa-1,3-diene
CID 89028210
2-Fluoro-5-methyl-3-nitrocyclohexa-1,3-diene
CID 89051061
5-(Fluoromethyl)-1-nitrosocyclohexa-1,3-diene
CID 89153609
(5R)-2-fluoro-5-methyl-3-nitrocyclohexa-1,3-diene
CID 89363628

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene?
The IUPAC name of 4-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene (CID 143012855) is 4-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 4-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene?
The canonical SMILES for 4-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene is CC1CC([N+](=O)[O-])=CC=C1F.
What is the InChIKey of 4-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene?
The InChIKey is PFVMAOJJAMXKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-3,5H,4H2,1H3.
What are the key properties of 4-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene?
4-fluoro-5-methyl-1-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 4-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 143012855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).