6-fluoro-3,3-dimethyl-7-nitro-1,2-dihydroisoindole

C10H11FN2O2 — CID 135350410

IUPAC6-fluoro-3,3-dimethyl-7-nitro-1,2-dihydroisoindole
SMILESCC1(C)NCc2c1ccc(F)c2[N+](=O)[O-]
InChIInChI=1S/C10H11FN2O2/c1-10(2)7-3-4-8(11)9(13(14)15)6(7)5-12-10/h3-4,12H,5H2,1-2H3
InChIKeyGCGMJZUSAFJOPE-UHFFFAOYSA-N
MW210.21 g/mol
LogP2.07
Rot. Bonds1

About 6-fluoro-3,3-dimethyl-7-nitro-1,2-dihydroisoindole

6-fluoro-3,3-dimethyl-7-nitro-1,2-dihydroisoindole (PubChem CID 135350410) has the molecular formula C10H11FN2O2 and a molecular weight of 210.21 g/mol. Its IUPAC name is 6-fluoro-3,3-dimethyl-7-nitro-1,2-dihydroisoindole.

Molecular Properties

Compound Name6-fluoro-3,3-dimethyl-7-nitro-1,2-dihydroisoindole
PubChem CID135350410
Molecular FormulaC10H11FN2O2
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Name6-fluoro-3,3-dimethyl-7-nitro-1,2-dihydroisoindole
SMILESCC1(C)NCc2c1ccc(F)c2[N+](=O)[O-]
InChIInChI=1S/C10H11FN2O2/c1-10(2)7-3-4-8(11)9(13(14)15)6(7)5-12-10/h3-4,12H,5H2,1-2H3
InChIKeyGCGMJZUSAFJOPE-UHFFFAOYSA-N
XLogP2.07
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-fluoro-3,3-dimethyl-7-nitro-1,2-dihydroisoindole?
The IUPAC name of 6-fluoro-3,3-dimethyl-7-nitro-1,2-dihydroisoindole (CID 135350410) is 6-fluoro-3,3-dimethyl-7-nitro-1,2-dihydroisoindole.
What is the SMILES notation for 6-fluoro-3,3-dimethyl-7-nitro-1,2-dihydroisoindole?
The canonical SMILES for 6-fluoro-3,3-dimethyl-7-nitro-1,2-dihydroisoindole is CC1(C)NCc2c1ccc(F)c2[N+](=O)[O-].
What is the InChIKey of 6-fluoro-3,3-dimethyl-7-nitro-1,2-dihydroisoindole?
The InChIKey is GCGMJZUSAFJOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O2/c1-10(2)7-3-4-8(11)9(13(14)15)6(7)5-12-10/h3-4,12H,5H2,1-2H3.
What are the key properties of 6-fluoro-3,3-dimethyl-7-nitro-1,2-dihydroisoindole?
6-fluoro-3,3-dimethyl-7-nitro-1,2-dihydroisoindole has a molecular weight of 210.21 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,3-dimethyl-7-nitro-1,2-dihydroisoindole is sourced from PubChem (CID 135350410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).