2-(4-fluoro-3-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

C14H13FN2O4 — CID 91035226

IUPAC2-(4-fluoro-3-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESO=[N+]([O-])c1cc(-n2c(O)c3c(c2O)CCCC3)ccc1F
InChIInChI=1S/C14H13FN2O4/c15-11-6-5-8(7-12(11)17(20)21)16-13(18)9-3-1-2-4-10(9)14(16)19/h5-7,18-19H,1-4H2
InChIKeyBOADPAUDQRKKGC-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.81
Rot. Bonds2

About 2-(4-fluoro-3-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

2-(4-fluoro-3-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 91035226) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-(4-fluoro-3-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(4-fluoro-3-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID91035226
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name2-(4-fluoro-3-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESO=[N+]([O-])c1cc(-n2c(O)c3c(c2O)CCCC3)ccc1F
InChIInChI=1S/C14H13FN2O4/c15-11-6-5-8(7-12(11)17(20)21)16-13(18)9-3-1-2-4-10(9)14(16)19/h5-7,18-19H,1-4H2
InChIKeyBOADPAUDQRKKGC-UHFFFAOYSA-N
XLogP2.81
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
2-(4-Chloro-2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53708182
3-(Bromomethyl)-1-(2-fluoro-5-nitrophenyl)pyrrole-2,5-diol
CID 53830805
2-(5-Amino-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53833303
3-(Chloromethyl)-1-(4-fluoro-3-nitrophenyl)pyrrole-2,5-diol
CID 53963350
1-(2-Fluoro-5-nitrophenyl)-3-(iodomethyl)pyrrole-2,5-diol
CID 53991480
2-(2-Fluoro-5-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54264648
2-[1-(2-Fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile
CID 54282455
3-(Fluoromethyl)-1-(2-fluoro-5-nitrophenyl)pyrrole-2,5-diol
CID 54538777
2-(4-Chloro-2-fluoro-5-nitrophenyl)-4,5-dihydroisoindole-1,3-diol
CID 54573009
2-(4-Fluoro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90758429

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-(4-fluoro-3-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 91035226) is 2-(4-fluoro-3-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-(4-fluoro-3-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-(4-fluoro-3-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is O=[N+]([O-])c1cc(-n2c(O)c3c(c2O)CCCC3)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is BOADPAUDQRKKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c15-11-6-5-8(7-12(11)17(20)21)16-13(18)9-3-1-2-4-10(9)14(16)19/h5-7,18-19H,1-4H2.
What are the key properties of 2-(4-fluoro-3-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-(4-fluoro-3-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 292.27 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 91035226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).