1-anthracen-9-yl-N-(4-nitrophenyl)methanimine

C21H14N2O2 — CID 629854

IUPAC1-anthracen-9-yl-N-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C21H14N2O2/c24-23(25)18-11-9-17(10-12-18)22-14-21-19-7-3-1-5-15(19)13-16-6-2-4-8-20(16)21/h1-14H/b22-14+
InChIKeyTUWBQJMDQGUWGQ-HYARGMPZSA-N
MW326.36 g/mol
LogP5.65
Rot. Bonds3

About 1-anthracen-9-yl-N-(4-nitrophenyl)methanimine

1-anthracen-9-yl-N-(4-nitrophenyl)methanimine (PubChem CID 629854) has the molecular formula C21H14N2O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-anthracen-9-yl-N-(4-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-anthracen-9-yl-N-(4-nitrophenyl)methanimine
PubChem CID629854
Molecular FormulaC21H14N2O2
Molecular Weight326.36 g/mol
Exact Mass326.11
IUPAC Name1-anthracen-9-yl-N-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C21H14N2O2/c24-23(25)18-11-9-17(10-12-18)22-14-21-19-7-3-1-5-15(19)13-16-6-2-4-8-20(16)21/h1-14H/b22-14+
InChIKeyTUWBQJMDQGUWGQ-HYARGMPZSA-N
XLogP5.65
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.36
LogP ≤ 55.65
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-N-(4-nitrophenyl)methanimine?
The IUPAC name of 1-anthracen-9-yl-N-(4-nitrophenyl)methanimine (CID 629854) is 1-anthracen-9-yl-N-(4-nitrophenyl)methanimine.
What is the SMILES notation for 1-anthracen-9-yl-N-(4-nitrophenyl)methanimine?
The canonical SMILES for 1-anthracen-9-yl-N-(4-nitrophenyl)methanimine is O=[N+]([O-])c1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of 1-anthracen-9-yl-N-(4-nitrophenyl)methanimine?
The InChIKey is TUWBQJMDQGUWGQ-HYARGMPZSA-N. The full InChI is InChI=1S/C21H14N2O2/c24-23(25)18-11-9-17(10-12-18)22-14-21-19-7-3-1-5-15(19)13-16-6-2-4-8-20(16)21/h1-14H/b22-14+.
What are the key properties of 1-anthracen-9-yl-N-(4-nitrophenyl)methanimine?
1-anthracen-9-yl-N-(4-nitrophenyl)methanimine has a molecular weight of 326.36 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-N-(4-nitrophenyl)methanimine is sourced from PubChem (CID 629854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).