4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C25H18N2O4 — CID 90874687

IUPAC4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)C2CC3C=C2c2ccccc2)c2ccccc12
InChIInChI=1S/C25H18N2O4/c28-24-22-15-12-18(14-6-2-1-3-7-14)19(13-15)23(22)25(29)26(24)20-10-11-21(27(30)31)17-9-5-4-8-16(17)20/h1-12,15,19,28-29H,13H2
InChIKeyUEEIZPWNOJNBNU-UHFFFAOYSA-N
MW410.43 g/mol
LogP5.62
Rot. Bonds3

About 4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90874687) has the molecular formula C25H18N2O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90874687
Molecular FormulaC25H18N2O4
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC Name4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)C2CC3C=C2c2ccccc2)c2ccccc12
InChIInChI=1S/C25H18N2O4/c28-24-22-15-12-18(14-6-2-1-3-7-14)19(13-15)23(22)25(29)26(24)20-10-11-21(27(30)31)17-9-5-4-8-16(17)20/h1-12,15,19,28-29H,13H2
InChIKeyUEEIZPWNOJNBNU-UHFFFAOYSA-N
XLogP5.62
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90874687) is 4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is O=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)C2CC3C=C2c2ccccc2)c2ccccc12.
What is the InChIKey of 4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is UEEIZPWNOJNBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4/c28-24-22-15-12-18(14-6-2-1-3-7-14)19(13-15)23(22)25(29)26(24)20-10-11-21(27(30)31)17-9-5-4-8-16(17)20/h1-12,15,19,28-29H,13H2.
What are the key properties of 4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 410.43 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90874687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).