2-(4-fluoro-3-nitrophenyl)-3H-isoindol-1-imine

C14H10FN3O2 — CID 4559962

IUPAC2-(4-fluoro-3-nitrophenyl)-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10FN3O2/c15-12-6-5-10(7-13(12)18(19)20)17-8-9-3-1-2-4-11(9)14(17)16/h1-7,16H,8H2/b16-14+
InChIKeyNGVUVWZCLSNJSG-JQIJEIRASA-N
MW271.25 g/mol
LogP3.08
Rot. Bonds2

About 2-(4-fluoro-3-nitrophenyl)-3H-isoindol-1-imine

2-(4-fluoro-3-nitrophenyl)-3H-isoindol-1-imine (PubChem CID 4559962) has the molecular formula C14H10FN3O2 and a molecular weight of 271.25 g/mol. Its IUPAC name is 2-(4-fluoro-3-nitrophenyl)-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-(4-fluoro-3-nitrophenyl)-3H-isoindol-1-imine
PubChem CID4559962
Molecular FormulaC14H10FN3O2
Molecular Weight271.25 g/mol
Exact Mass271.08
IUPAC Name2-(4-fluoro-3-nitrophenyl)-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10FN3O2/c15-12-6-5-10(7-13(12)18(19)20)17-8-9-3-1-2-4-11(9)14(17)16/h1-7,16H,8H2/b16-14+
InChIKeyNGVUVWZCLSNJSG-JQIJEIRASA-N
XLogP3.08
TPSA70.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-fluoro-3-nitrophenyl)-3H-isoindol-1-imine?
The IUPAC name of 2-(4-fluoro-3-nitrophenyl)-3H-isoindol-1-imine (CID 4559962) is 2-(4-fluoro-3-nitrophenyl)-3H-isoindol-1-imine.
What is the SMILES notation for 2-(4-fluoro-3-nitrophenyl)-3H-isoindol-1-imine?
The canonical SMILES for 2-(4-fluoro-3-nitrophenyl)-3H-isoindol-1-imine is [H]/N=C1\c2ccccc2CN1c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-fluoro-3-nitrophenyl)-3H-isoindol-1-imine?
The InChIKey is NGVUVWZCLSNJSG-JQIJEIRASA-N. The full InChI is InChI=1S/C14H10FN3O2/c15-12-6-5-10(7-13(12)18(19)20)17-8-9-3-1-2-4-11(9)14(17)16/h1-7,16H,8H2/b16-14+.
What are the key properties of 2-(4-fluoro-3-nitrophenyl)-3H-isoindol-1-imine?
2-(4-fluoro-3-nitrophenyl)-3H-isoindol-1-imine has a molecular weight of 271.25 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-nitrophenyl)-3H-isoindol-1-imine is sourced from PubChem (CID 4559962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).