(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,9-dien-3-yl)methyl methanesulfonate

C11H13N3O5S — CID 86642101

IUPAC(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,9-dien-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CN2C(=O)C=CC3N=CC(=O)N1C32
InChIInChI=1S/C11H13N3O5S/c1-20(17,18)19-6-7-5-13-9(15)3-2-8-11(13)14(7)10(16)4-12-8/h2-4,7-8,11H,5-6H2,1H3
InChIKeyCZEVUJMFGCKVBQ-UHFFFAOYSA-N
MW299.31 g/mol
LogP-1.65
Rot. Bonds3

About (5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,9-dien-3-yl)methyl methanesulfonate

(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,9-dien-3-yl)methyl methanesulfonate (PubChem CID 86642101) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is (5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,9-dien-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,9-dien-3-yl)methyl methanesulfonate
PubChem CID86642101
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,9-dien-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CN2C(=O)C=CC3N=CC(=O)N1C32
InChIInChI=1S/C11H13N3O5S/c1-20(17,18)19-6-7-5-13-9(15)3-2-8-11(13)14(7)10(16)4-12-8/h2-4,7-8,11H,5-6H2,1H3
InChIKeyCZEVUJMFGCKVBQ-UHFFFAOYSA-N
XLogP-1.65
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-1.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,9-dien-3-yl)methyl methanesulfonate?
The IUPAC name of (5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,9-dien-3-yl)methyl methanesulfonate (CID 86642101) is (5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,9-dien-3-yl)methyl methanesulfonate.
What is the SMILES notation for (5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,9-dien-3-yl)methyl methanesulfonate?
The canonical SMILES for (5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,9-dien-3-yl)methyl methanesulfonate is CS(=O)(=O)OCC1CN2C(=O)C=CC3N=CC(=O)N1C32.
What is the InChIKey of (5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,9-dien-3-yl)methyl methanesulfonate?
The InChIKey is CZEVUJMFGCKVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-20(17,18)19-6-7-5-13-9(15)3-2-8-11(13)14(7)10(16)4-12-8/h2-4,7-8,11H,5-6H2,1H3.
What are the key properties of (5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,9-dien-3-yl)methyl methanesulfonate?
(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,9-dien-3-yl)methyl methanesulfonate has a molecular weight of 299.31 g/mol, XLogP of -1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,9-dien-3-yl)methyl methanesulfonate is sourced from PubChem (CID 86642101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).