2-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H14N2O4 — CID 4298605

IUPAC2-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC12C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C1C1C=CC2C1
InChIInChI=1S/C16H14N2O4/c1-16-10-6-5-9(7-10)13(16)14(19)17(15(16)20)11-3-2-4-12(8-11)18(21)22/h2-6,8-10,13H,7H2,1H3
InChIKeyQPHSVVNVYBKYKQ-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.30
Rot. Bonds2

About 2-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

2-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 4298605) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name2-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID4298605
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name2-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC12C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C1C1C=CC2C1
InChIInChI=1S/C16H14N2O4/c1-16-10-6-5-9(7-10)13(16)14(19)17(15(16)20)11-3-2-4-12(8-11)18(21)22/h2-6,8-10,13H,7H2,1H3
InChIKeyQPHSVVNVYBKYKQ-UHFFFAOYSA-N
XLogP2.30
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.30
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 2-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 2-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 4298605) is 2-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 2-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 2-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC12C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C1C1C=CC2C1.
What is the InChIKey of 2-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QPHSVVNVYBKYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-16-10-6-5-9(7-10)13(16)14(19)17(15(16)20)11-3-2-4-12(8-11)18(21)22/h2-6,8-10,13H,7H2,1H3.
What are the key properties of 2-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
2-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 298.30 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 4298605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).