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

C7H8FNO2 — CID 154516166

IUPAC1-fluoro-5-methyl-4-nitrocyclohexa-1,3-diene
SMILESCC1CC(F)=CC=C1[N+](=O)[O-]
InChIInChI=1S/C7H8FNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-3,5H,4H2,1H3
InChIKeySCEPQLZTBTYVFQ-UHFFFAOYSA-N
MW157.14 g/mol
LogP2.04
Rot. Bonds1

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

1-fluoro-5-methyl-4-nitrocyclohexa-1,3-diene (PubChem CID 154516166) has the molecular formula C7H8FNO2 and a molecular weight of 157.14 g/mol. Its IUPAC name is 1-fluoro-5-methyl-4-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-5-methyl-4-nitrocyclohexa-1,3-diene
PubChem CID154516166
Molecular FormulaC7H8FNO2
Molecular Weight157.14 g/mol
Exact Mass157.05
IUPAC Name1-fluoro-5-methyl-4-nitrocyclohexa-1,3-diene
SMILESCC1CC(F)=CC=C1[N+](=O)[O-]
InChIInChI=1S/C7H8FNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-3,5H,4H2,1H3
InChIKeySCEPQLZTBTYVFQ-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 1-fluoro-5-methyl-4-nitrocyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-5-methyl-4-nitrocyclohexa-1,3-diene (CID 154516166) is 1-fluoro-5-methyl-4-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-5-methyl-4-nitrocyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-5-methyl-4-nitrocyclohexa-1,3-diene is CC1CC(F)=CC=C1[N+](=O)[O-].
What is the InChIKey of 1-fluoro-5-methyl-4-nitrocyclohexa-1,3-diene?
The InChIKey is SCEPQLZTBTYVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-3,5H,4H2,1H3.
What are the key properties of 1-fluoro-5-methyl-4-nitrocyclohexa-1,3-diene?
1-fluoro-5-methyl-4-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 1-fluoro-5-methyl-4-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 154516166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).