2-(2-ethoxy-4-nitrophenyl)-3H-isoindol-1-imine;hydrobromide

C16H16BrN3O3 — CID 44790159

IUPAC2-(2-ethoxy-4-nitrophenyl)-3H-isoindol-1-imine;hydrobromide
SMILESBr.[H]/N=C1\c2ccccc2CN1c1ccc([N+](=O)[O-])cc1OCC
InChIInChI=1S/C16H15N3O3.BrH/c1-2-22-15-9-12(19(20)21)7-8-14(15)18-10-11-5-3-4-6-13(11)16(18)17;/h3-9,17H,2,10H2,1H3;1H/b17-16+;
InChIKeyCGVYQGNMQHOTKE-CMBBICFISA-N
MW378.23 g/mol
LogP3.92
Rot. Bonds4

About 2-(2-ethoxy-4-nitrophenyl)-3H-isoindol-1-imine;hydrobromide

2-(2-ethoxy-4-nitrophenyl)-3H-isoindol-1-imine;hydrobromide (PubChem CID 44790159) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is 2-(2-ethoxy-4-nitrophenyl)-3H-isoindol-1-imine;hydrobromide.

Molecular Properties

Compound Name2-(2-ethoxy-4-nitrophenyl)-3H-isoindol-1-imine;hydrobromide
PubChem CID44790159
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name2-(2-ethoxy-4-nitrophenyl)-3H-isoindol-1-imine;hydrobromide
SMILESBr.[H]/N=C1\c2ccccc2CN1c1ccc([N+](=O)[O-])cc1OCC
InChIInChI=1S/C16H15N3O3.BrH/c1-2-22-15-9-12(19(20)21)7-8-14(15)18-10-11-5-3-4-6-13(11)16(18)17;/h3-9,17H,2,10H2,1H3;1H/b17-16+;
InChIKeyCGVYQGNMQHOTKE-CMBBICFISA-N
XLogP3.92
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-ethoxy-4-nitrophenyl)-3H-isoindol-1-imine;hydrobromide?
The IUPAC name of 2-(2-ethoxy-4-nitrophenyl)-3H-isoindol-1-imine;hydrobromide (CID 44790159) is 2-(2-ethoxy-4-nitrophenyl)-3H-isoindol-1-imine;hydrobromide.
What is the SMILES notation for 2-(2-ethoxy-4-nitrophenyl)-3H-isoindol-1-imine;hydrobromide?
The canonical SMILES for 2-(2-ethoxy-4-nitrophenyl)-3H-isoindol-1-imine;hydrobromide is Br.[H]/N=C1\c2ccccc2CN1c1ccc([N+](=O)[O-])cc1OCC.
What is the InChIKey of 2-(2-ethoxy-4-nitrophenyl)-3H-isoindol-1-imine;hydrobromide?
The InChIKey is CGVYQGNMQHOTKE-CMBBICFISA-N. The full InChI is InChI=1S/C16H15N3O3.BrH/c1-2-22-15-9-12(19(20)21)7-8-14(15)18-10-11-5-3-4-6-13(11)16(18)17;/h3-9,17H,2,10H2,1H3;1H/b17-16+;.
What are the key properties of 2-(2-ethoxy-4-nitrophenyl)-3H-isoindol-1-imine;hydrobromide?
2-(2-ethoxy-4-nitrophenyl)-3H-isoindol-1-imine;hydrobromide has a molecular weight of 378.23 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-4-nitrophenyl)-3H-isoindol-1-imine;hydrobromide is sourced from PubChem (CID 44790159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).