(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H12N2O4 — CID 98095959

IUPAC(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C15H12N2O4/c18-14-12-8-1-2-9(7-8)13(12)15(19)16(14)10-3-5-11(6-4-10)17(20)21/h1-6,8-9,12-13H,7H2/t8-,9-,12-,13+/m0/s1
InChIKeyKQEVIRDFQKXDCH-WTTBSCSTSA-N
MW284.27 g/mol
LogP1.91
Rot. Bonds2

About (1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98095959) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98095959
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C15H12N2O4/c18-14-12-8-1-2-9(7-8)13(12)15(19)16(14)10-3-5-11(6-4-10)17(20)21/h1-6,8-9,12-13H,7H2/t8-,9-,12-,13+/m0/s1
InChIKeyKQEVIRDFQKXDCH-WTTBSCSTSA-N
XLogP1.91
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98095959) is (1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is KQEVIRDFQKXDCH-WTTBSCSTSA-N. The full InChI is InChI=1S/C15H12N2O4/c18-14-12-8-1-2-9(7-8)13(12)15(19)16(14)10-3-5-11(6-4-10)17(20)21/h1-6,8-9,12-13H,7H2/t8-,9-,12-,13+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 284.27 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98095959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).