2-(2-nitronaphthalen-1-yl)-1H-perimidine

C21H13N3O2 — CID 67733396

IUPAC2-(2-nitronaphthalen-1-yl)-1H-perimidine
SMILESO=[N+]([O-])c1ccc2ccccc2c1C1=Nc2cccc3cccc(c23)N1
InChIInChI=1S/C21H13N3O2/c25-24(26)18-12-11-13-5-1-2-8-15(13)20(18)21-22-16-9-3-6-14-7-4-10-17(23-21)19(14)16/h1-12H,(H,22,23)
InChIKeyVBEHTVUWXDRYFN-UHFFFAOYSA-N
MW339.35 g/mol
LogP5.41
Rot. Bonds2

About 2-(2-nitronaphthalen-1-yl)-1H-perimidine

2-(2-nitronaphthalen-1-yl)-1H-perimidine (PubChem CID 67733396) has the molecular formula C21H13N3O2 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-(2-nitronaphthalen-1-yl)-1H-perimidine.

Molecular Properties

Compound Name2-(2-nitronaphthalen-1-yl)-1H-perimidine
PubChem CID67733396
Molecular FormulaC21H13N3O2
Molecular Weight339.35 g/mol
Exact Mass339.10
IUPAC Name2-(2-nitronaphthalen-1-yl)-1H-perimidine
SMILESO=[N+]([O-])c1ccc2ccccc2c1C1=Nc2cccc3cccc(c23)N1
InChIInChI=1S/C21H13N3O2/c25-24(26)18-12-11-13-5-1-2-8-15(13)20(18)21-22-16-9-3-6-14-7-4-10-17(23-21)19(14)16/h1-12H,(H,22,23)
InChIKeyVBEHTVUWXDRYFN-UHFFFAOYSA-N
XLogP5.41
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.35
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', '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-nitronaphthalen-1-yl)-1H-perimidine?
The IUPAC name of 2-(2-nitronaphthalen-1-yl)-1H-perimidine (CID 67733396) is 2-(2-nitronaphthalen-1-yl)-1H-perimidine.
What is the SMILES notation for 2-(2-nitronaphthalen-1-yl)-1H-perimidine?
The canonical SMILES for 2-(2-nitronaphthalen-1-yl)-1H-perimidine is O=[N+]([O-])c1ccc2ccccc2c1C1=Nc2cccc3cccc(c23)N1.
What is the InChIKey of 2-(2-nitronaphthalen-1-yl)-1H-perimidine?
The InChIKey is VBEHTVUWXDRYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O2/c25-24(26)18-12-11-13-5-1-2-8-15(13)20(18)21-22-16-9-3-6-14-7-4-10-17(23-21)19(14)16/h1-12H,(H,22,23).
What are the key properties of 2-(2-nitronaphthalen-1-yl)-1H-perimidine?
2-(2-nitronaphthalen-1-yl)-1H-perimidine has a molecular weight of 339.35 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitronaphthalen-1-yl)-1H-perimidine is sourced from PubChem (CID 67733396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).