2-(4-chloro-2-fluoro-5-nitrophenyl)-4,5-dihydroisoindole-1,3-diol

C14H10ClFN2O4 — CID 54573009

IUPAC2-(4-chloro-2-fluoro-5-nitrophenyl)-4,5-dihydroisoindole-1,3-diol
SMILESO=[N+]([O-])c1cc(-n2c(O)c3c(c2O)CCC=C3)c(F)cc1Cl
InChIInChI=1S/C14H10ClFN2O4/c15-9-5-10(16)12(6-11(9)18(21)22)17-13(19)7-3-1-2-4-8(7)14(17)20/h1,3,5-6,19-20H,2,4H2
InChIKeyZYQHEZVBVTVRAO-UHFFFAOYSA-N
MW324.69 g/mol
LogP3.55
Rot. Bonds2

About 2-(4-chloro-2-fluoro-5-nitrophenyl)-4,5-dihydroisoindole-1,3-diol

2-(4-chloro-2-fluoro-5-nitrophenyl)-4,5-dihydroisoindole-1,3-diol (PubChem CID 54573009) has the molecular formula C14H10ClFN2O4 and a molecular weight of 324.69 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-nitrophenyl)-4,5-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-nitrophenyl)-4,5-dihydroisoindole-1,3-diol
PubChem CID54573009
Molecular FormulaC14H10ClFN2O4
Molecular Weight324.69 g/mol
Exact Mass324.03
IUPAC Name2-(4-chloro-2-fluoro-5-nitrophenyl)-4,5-dihydroisoindole-1,3-diol
SMILESO=[N+]([O-])c1cc(-n2c(O)c3c(c2O)CCC=C3)c(F)cc1Cl
InChIInChI=1S/C14H10ClFN2O4/c15-9-5-10(16)12(6-11(9)18(21)22)17-13(19)7-3-1-2-4-8(7)14(17)20/h1,3,5-6,19-20H,2,4H2
InChIKeyZYQHEZVBVTVRAO-UHFFFAOYSA-N
XLogP3.55
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.69
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-nitrophenyl)-4,5-dihydroisoindole-1,3-diol?
The IUPAC name of 2-(4-chloro-2-fluoro-5-nitrophenyl)-4,5-dihydroisoindole-1,3-diol (CID 54573009) is 2-(4-chloro-2-fluoro-5-nitrophenyl)-4,5-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-nitrophenyl)-4,5-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-nitrophenyl)-4,5-dihydroisoindole-1,3-diol is O=[N+]([O-])c1cc(-n2c(O)c3c(c2O)CCC=C3)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-nitrophenyl)-4,5-dihydroisoindole-1,3-diol?
The InChIKey is ZYQHEZVBVTVRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O4/c15-9-5-10(16)12(6-11(9)18(21)22)17-13(19)7-3-1-2-4-8(7)14(17)20/h1,3,5-6,19-20H,2,4H2.
What are the key properties of 2-(4-chloro-2-fluoro-5-nitrophenyl)-4,5-dihydroisoindole-1,3-diol?
2-(4-chloro-2-fluoro-5-nitrophenyl)-4,5-dihydroisoindole-1,3-diol has a molecular weight of 324.69 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-nitrophenyl)-4,5-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54573009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).