(1S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C19H16N2O4 — CID 90867307

IUPAC(1S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3C2)c2ccccc12
InChIInChI=1S/C19H16N2O4/c22-18-16-10-5-6-11(9-10)17(16)19(23)20(18)14-7-8-15(21(24)25)13-4-2-1-3-12(13)14/h1-4,7-8,10-11,22-23H,5-6,9H2/t10-,11+
InChIKeyWJJVWPHEKHEMAD-PHIMTYICSA-N
MW336.35 g/mol
LogP4.31
Rot. Bonds2

About (1S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

(1S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 90867307) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (1S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID90867307
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(1S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3C2)c2ccccc12
InChIInChI=1S/C19H16N2O4/c22-18-16-10-5-6-11(9-10)17(16)19(23)20(18)14-7-8-15(21(24)25)13-4-2-1-3-12(13)14/h1-4,7-8,10-11,22-23H,5-6,9H2/t10-,11+
InChIKeyWJJVWPHEKHEMAD-PHIMTYICSA-N
XLogP4.31
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.31
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 (1S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of (1S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 90867307) is (1S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for (1S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is O=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3C2)c2ccccc12.
What is the InChIKey of (1S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is WJJVWPHEKHEMAD-PHIMTYICSA-N. The full InChI is InChI=1S/C19H16N2O4/c22-18-16-10-5-6-11(9-10)17(16)19(23)20(18)14-7-8-15(21(24)25)13-4-2-1-3-12(13)14/h1-4,7-8,10-11,22-23H,5-6,9H2/t10-,11+.
What are the key properties of (1S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
(1S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 336.35 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 90867307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).