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

C7H8FNO2 — CID 89028210

IUPAC2-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene
SMILESCC1C=CC(F)=C([N+](=O)[O-])C1
InChIInChI=1S/C7H8FNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-3,5H,4H2,1H3
InChIKeyTYCUEQBTNMYVID-UHFFFAOYSA-N
MW157.14 g/mol
LogP2.04
Rot. Bonds1

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

2-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene (PubChem CID 89028210) has the molecular formula C7H8FNO2 and a molecular weight of 157.14 g/mol. Its IUPAC name is 2-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene
PubChem CID89028210
Molecular FormulaC7H8FNO2
Molecular Weight157.14 g/mol
Exact Mass157.05
IUPAC Name2-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene
SMILESCC1C=CC(F)=C([N+](=O)[O-])C1
InChIInChI=1S/C7H8FNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-3,5H,4H2,1H3
InChIKeyTYCUEQBTNMYVID-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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene?
The IUPAC name of 2-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene (CID 89028210) is 2-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 2-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene?
The canonical SMILES for 2-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene is CC1C=CC(F)=C([N+](=O)[O-])C1.
What is the InChIKey of 2-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene?
The InChIKey is TYCUEQBTNMYVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-3,5H,4H2,1H3.
What are the key properties of 2-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene?
2-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 2-fluoro-5-methyl-1-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 89028210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).