4-(4-nitronaphthalen-1-yl)-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C19H15F3N4O6S — CID 10174236

IUPAC4-(4-nitronaphthalen-1-yl)-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(CN3S(=O)(=O)CC(F)(F)F)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C19H15F3N4O6S/c20-19(21,22)9-33(31,32)23-8-10-7-15(23)16-17(27)25(18(28)24(10)16)13-5-6-14(26(29)30)12-4-2-1-3-11(12)13/h1-6,10,15-16H,7-9H2
InChIKeyXFKISTNGFYQZDY-UHFFFAOYSA-N
MW484.41 g/mol
LogP2.23
Rot. Bonds4

About 4-(4-nitronaphthalen-1-yl)-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

4-(4-nitronaphthalen-1-yl)-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 10174236) has the molecular formula C19H15F3N4O6S and a molecular weight of 484.41 g/mol. Its IUPAC name is 4-(4-nitronaphthalen-1-yl)-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-(4-nitronaphthalen-1-yl)-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID10174236
Molecular FormulaC19H15F3N4O6S
Molecular Weight484.41 g/mol
Exact Mass484.07
IUPAC Name4-(4-nitronaphthalen-1-yl)-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(CN3S(=O)(=O)CC(F)(F)F)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C19H15F3N4O6S/c20-19(21,22)9-33(31,32)23-8-10-7-15(23)16-17(27)25(18(28)24(10)16)13-5-6-14(26(29)30)12-4-2-1-3-11(12)13/h1-6,10,15-16H,7-9H2
InChIKeyXFKISTNGFYQZDY-UHFFFAOYSA-N
XLogP2.23
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', '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 4-(4-nitronaphthalen-1-yl)-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-(4-nitronaphthalen-1-yl)-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 10174236) is 4-(4-nitronaphthalen-1-yl)-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-(4-nitronaphthalen-1-yl)-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-(4-nitronaphthalen-1-yl)-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1C2C3CC(CN3S(=O)(=O)CC(F)(F)F)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 4-(4-nitronaphthalen-1-yl)-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is XFKISTNGFYQZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O6S/c20-19(21,22)9-33(31,32)23-8-10-7-15(23)16-17(27)25(18(28)24(10)16)13-5-6-14(26(29)30)12-4-2-1-3-11(12)13/h1-6,10,15-16H,7-9H2.
What are the key properties of 4-(4-nitronaphthalen-1-yl)-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
4-(4-nitronaphthalen-1-yl)-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 484.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitronaphthalen-1-yl)-8-(2,2,2-trifluoroethylsulfonyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 10174236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).