2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole

C14H15FN2O2 — CID 133322945

IUPAC2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole
SMILESO=[N+]([O-])c1ccc(N2CC3CC=CCC3C2)c(F)c1
InChIInChI=1S/C14H15FN2O2/c15-13-7-12(17(18)19)5-6-14(13)16-8-10-3-1-2-4-11(10)9-16/h1-2,5-7,10-11H,3-4,8-9H2
InChIKeyGMZZYLPZCDVAKM-UHFFFAOYSA-N
MW262.28 g/mol
LogP3.14
Rot. Bonds2

About 2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole

2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 133322945) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID133322945
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole
SMILESO=[N+]([O-])c1ccc(N2CC3CC=CCC3C2)c(F)c1
InChIInChI=1S/C14H15FN2O2/c15-13-7-12(17(18)19)5-6-14(13)16-8-10-3-1-2-4-11(10)9-16/h1-2,5-7,10-11H,3-4,8-9H2
InChIKeyGMZZYLPZCDVAKM-UHFFFAOYSA-N
XLogP3.14
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798
1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228417
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane
CID 126483766
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946
3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine
CID 176705419
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of 2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole (CID 133322945) is 2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for 2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for 2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole is O=[N+]([O-])c1ccc(N2CC3CC=CCC3C2)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is GMZZYLPZCDVAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c15-13-7-12(17(18)19)5-6-14(13)16-8-10-3-1-2-4-11(10)9-16/h1-2,5-7,10-11H,3-4,8-9H2.
What are the key properties of 2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole?
2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 262.28 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 133322945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).