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

C6H6FNO2 — CID 90151858

IUPAC2-fluoro-1-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=C(F)C=CCC1
InChIInChI=1S/C6H6FNO2/c7-5-3-1-2-4-6(5)8(9)10/h1,3H,2,4H2
InChIKeyNKMDYRBAGZXZCI-UHFFFAOYSA-N
MW143.12 g/mol
LogP1.79
Rot. Bonds1

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

2-fluoro-1-nitrocyclohexa-1,3-diene (PubChem CID 90151858) has the molecular formula C6H6FNO2 and a molecular weight of 143.12 g/mol. Its IUPAC name is 2-fluoro-1-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-fluoro-1-nitrocyclohexa-1,3-diene
PubChem CID90151858
Molecular FormulaC6H6FNO2
Molecular Weight143.12 g/mol
Exact Mass143.04
IUPAC Name2-fluoro-1-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=C(F)C=CCC1
InChIInChI=1S/C6H6FNO2/c7-5-3-1-2-4-6(5)8(9)10/h1,3H,2,4H2
InChIKeyNKMDYRBAGZXZCI-UHFFFAOYSA-N
XLogP1.79
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.12
LogP ≤ 51.79
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-1-nitrocyclohexa-1,3-diene?
The IUPAC name of 2-fluoro-1-nitrocyclohexa-1,3-diene (CID 90151858) is 2-fluoro-1-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 2-fluoro-1-nitrocyclohexa-1,3-diene?
The canonical SMILES for 2-fluoro-1-nitrocyclohexa-1,3-diene is O=[N+]([O-])C1=C(F)C=CCC1.
What is the InChIKey of 2-fluoro-1-nitrocyclohexa-1,3-diene?
The InChIKey is NKMDYRBAGZXZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FNO2/c7-5-3-1-2-4-6(5)8(9)10/h1,3H,2,4H2.
What are the key properties of 2-fluoro-1-nitrocyclohexa-1,3-diene?
2-fluoro-1-nitrocyclohexa-1,3-diene has a molecular weight of 143.12 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 90151858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).