(1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C16H14N4O2 — CID 68544985

IUPAC(1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc3n[nH]nc3c1)[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C16H14N4O2/c21-15-13-8-1-2-9(4-3-8)14(13)16(22)20(15)10-5-6-11-12(7-10)18-19-17-11/h1-2,5-9,13-14H,3-4H2,(H,17,18,19)/t8-,9+,13-,14+
InChIKeyULXIUBHYIHFIOF-OGXIQJDLSA-N
MW294.31 g/mol
LogP1.66
Rot. Bonds1

About (1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 68544985) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID68544985
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name(1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc3n[nH]nc3c1)[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C16H14N4O2/c21-15-13-8-1-2-9(4-3-8)14(13)16(22)20(15)10-5-6-11-12(7-10)18-19-17-11/h1-2,5-9,13-14H,3-4H2,(H,17,18,19)/t8-,9+,13-,14+
InChIKeyULXIUBHYIHFIOF-OGXIQJDLSA-N
XLogP1.66
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 68544985) is (1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc3n[nH]nc3c1)[C@@H]1C=C[C@H]2CC1.
What is the InChIKey of (1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is ULXIUBHYIHFIOF-OGXIQJDLSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-15-13-8-1-2-9(4-3-8)14(13)16(22)20(15)10-5-6-11-12(7-10)18-19-17-11/h1-2,5-9,13-14H,3-4H2,(H,17,18,19)/t8-,9+,13-,14+.
What are the key properties of (1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 294.31 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 68544985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).