1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine

C21H15N3O2 — CID 4676045

IUPAC1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/N=C/c2cccn2-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H15N3O2/c25-24(26)19-11-8-18(9-12-19)22-15-21-6-3-13-23(21)20-10-7-16-4-1-2-5-17(16)14-20/h1-15H/b22-15+
InChIKeyBGGZSBRYFFFGIZ-PXLXIMEGSA-N
MW341.37 g/mol
LogP5.29
Rot. Bonds4

About 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine

1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine (PubChem CID 4676045) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine
PubChem CID4676045
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/N=C/c2cccn2-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H15N3O2/c25-24(26)19-11-8-18(9-12-19)22-15-21-6-3-13-23(21)20-10-7-16-4-1-2-5-17(16)14-20/h1-15H/b22-15+
InChIKeyBGGZSBRYFFFGIZ-PXLXIMEGSA-N
XLogP5.29
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.37
LogP ≤ 55.29
H-Bond Donors ≤ 50
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 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine?
The IUPAC name of 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine (CID 4676045) is 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine.
What is the SMILES notation for 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine?
The canonical SMILES for 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine is O=[N+]([O-])c1ccc(/N=C/c2cccn2-c2ccc3ccccc3c2)cc1.
What is the InChIKey of 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine?
The InChIKey is BGGZSBRYFFFGIZ-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H15N3O2/c25-24(26)19-11-8-18(9-12-19)22-15-21-6-3-13-23(21)20-10-7-16-4-1-2-5-17(16)14-20/h1-15H/b22-15+.
What are the key properties of 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine?
1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine has a molecular weight of 341.37 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine is sourced from PubChem (CID 4676045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).