2-methyl-4-nitro-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one

C11H10N2O3 — CID 122374287

IUPAC2-methyl-4-nitro-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one
SMILESCN1C(=O)C([N+](=O)[O-])=C2CC3C=CC21C=C3
InChIInChI=1S/C11H10N2O3/c1-12-10(14)9(13(15)16)8-6-7-2-4-11(8,12)5-3-7/h2-5,7H,6H2,1H3
InChIKeySHJMJDNHRGEQDS-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.87
Rot. Bonds1

About 2-methyl-4-nitro-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one

2-methyl-4-nitro-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one (PubChem CID 122374287) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-methyl-4-nitro-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one.

Molecular Properties

Compound Name2-methyl-4-nitro-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one
PubChem CID122374287
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name2-methyl-4-nitro-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one
SMILESCN1C(=O)C([N+](=O)[O-])=C2CC3C=CC21C=C3
InChIInChI=1S/C11H10N2O3/c1-12-10(14)9(13(15)16)8-6-7-2-4-11(8,12)5-3-7/h2-5,7H,6H2,1H3
InChIKeySHJMJDNHRGEQDS-UHFFFAOYSA-N
XLogP0.87
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one?
The IUPAC name of 2-methyl-4-nitro-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one (CID 122374287) is 2-methyl-4-nitro-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one.
What is the SMILES notation for 2-methyl-4-nitro-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one?
The canonical SMILES for 2-methyl-4-nitro-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one is CN1C(=O)C([N+](=O)[O-])=C2CC3C=CC21C=C3.
What is the InChIKey of 2-methyl-4-nitro-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one?
The InChIKey is SHJMJDNHRGEQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-12-10(14)9(13(15)16)8-6-7-2-4-11(8,12)5-3-7/h2-5,7H,6H2,1H3.
What are the key properties of 2-methyl-4-nitro-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one?
2-methyl-4-nitro-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one has a molecular weight of 218.21 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one is sourced from PubChem (CID 122374287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).