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

C12H13N — CID 598481

IUPAC2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene
SMILESCc1c(C)n2c3c(cccc13)CC2
InChIInChI=1S/C12H13N/c1-8-9(2)13-7-6-10-4-3-5-11(8)12(10)13/h3-5H,6-7H2,1-2H3
InChIKeyHMDZEAHDWNDDRP-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.81
Rot. Bonds

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

2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene (PubChem CID 598481) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene.

Molecular Properties

Compound Name2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene
PubChem CID598481
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene
SMILESCc1c(C)n2c3c(cccc13)CC2
InChIInChI=1S/C12H13N/c1-8-9(2)13-7-6-10-4-3-5-11(8)12(10)13/h3-5H,6-7H2,1-2H3
InChIKeyHMDZEAHDWNDDRP-UHFFFAOYSA-N
XLogP2.81
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene?
The IUPAC name of 2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene (CID 598481) is 2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene.
What is the SMILES notation for 2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene?
The canonical SMILES for 2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene is Cc1c(C)n2c3c(cccc13)CC2.
What is the InChIKey of 2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene?
The InChIKey is HMDZEAHDWNDDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-8-9(2)13-7-6-10-4-3-5-11(8)12(10)13/h3-5H,6-7H2,1-2H3.
What are the key properties of 2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene?
2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene has a molecular weight of 171.24 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene is sourced from PubChem (CID 598481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).