2-chloro-11-(methoxymethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C11H12ClN3O — CID 82269899

IUPAC2-chloro-11-(methoxymethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCOCc1cc2nc3c(c(Cl)n2n1)CCC3
InChIInChI=1S/C11H12ClN3O/c1-16-6-7-5-10-13-9-4-2-3-8(9)11(12)15(10)14-7/h5H,2-4,6H2,1H3
InChIKeyXKQUETROYSOSEQ-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.02
Rot. Bonds2

About 2-chloro-11-(methoxymethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

2-chloro-11-(methoxymethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 82269899) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-chloro-11-(methoxymethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name2-chloro-11-(methoxymethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID82269899
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name2-chloro-11-(methoxymethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCOCc1cc2nc3c(c(Cl)n2n1)CCC3
InChIInChI=1S/C11H12ClN3O/c1-16-6-7-5-10-13-9-4-2-3-8(9)11(12)15(10)14-7/h5H,2-4,6H2,1H3
InChIKeyXKQUETROYSOSEQ-UHFFFAOYSA-N
XLogP2.02
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-11-(methoxymethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-11-(methoxymethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 2-chloro-11-(methoxymethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 82269899) is 2-chloro-11-(methoxymethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 2-chloro-11-(methoxymethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 2-chloro-11-(methoxymethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is COCc1cc2nc3c(c(Cl)n2n1)CCC3.
What is the InChIKey of 2-chloro-11-(methoxymethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is XKQUETROYSOSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-16-6-7-5-10-13-9-4-2-3-8(9)11(12)15(10)14-7/h5H,2-4,6H2,1H3.
What are the key properties of 2-chloro-11-(methoxymethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
2-chloro-11-(methoxymethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 237.69 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-11-(methoxymethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 82269899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).