2,3-dimethyl-9-nitro-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene

C12H12N2O2 — CID 612221

IUPAC2,3-dimethyl-9-nitro-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene
SMILESCc1c(C)n2c3c(cc([N+](=O)[O-])cc13)CC2
InChIInChI=1S/C12H12N2O2/c1-7-8(2)13-4-3-9-5-10(14(15)16)6-11(7)12(9)13/h5-6H,3-4H2,1-2H3
InChIKeySJIQRECQRDYYPG-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.72
Rot. Bonds1

About 2,3-dimethyl-9-nitro-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene

2,3-dimethyl-9-nitro-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene (PubChem CID 612221) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2,3-dimethyl-9-nitro-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene.

Molecular Properties

Compound Name2,3-dimethyl-9-nitro-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene
PubChem CID612221
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2,3-dimethyl-9-nitro-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene
SMILESCc1c(C)n2c3c(cc([N+](=O)[O-])cc13)CC2
InChIInChI=1S/C12H12N2O2/c1-7-8(2)13-4-3-9-5-10(14(15)16)6-11(7)12(9)13/h5-6H,3-4H2,1-2H3
InChIKeySJIQRECQRDYYPG-UHFFFAOYSA-N
XLogP2.72
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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 2,3-dimethyl-9-nitro-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene?
The IUPAC name of 2,3-dimethyl-9-nitro-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene (CID 612221) is 2,3-dimethyl-9-nitro-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene.
What is the SMILES notation for 2,3-dimethyl-9-nitro-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene?
The canonical SMILES for 2,3-dimethyl-9-nitro-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene is Cc1c(C)n2c3c(cc([N+](=O)[O-])cc13)CC2.
What is the InChIKey of 2,3-dimethyl-9-nitro-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene?
The InChIKey is SJIQRECQRDYYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-7-8(2)13-4-3-9-5-10(14(15)16)6-11(7)12(9)13/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,3-dimethyl-9-nitro-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene?
2,3-dimethyl-9-nitro-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene has a molecular weight of 216.24 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-9-nitro-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene is sourced from PubChem (CID 612221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).