[7-(aminomethyl)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

C9H13N5O5S — CID 91353752

IUPAC[7-(aminomethyl)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCC12CN(C(=O)N1OS(=O)(=O)O)C(CN)c1[nH]ncc12
InChIInChI=1S/C9H13N5O5S/c1-9-4-13(8(15)14(9)19-20(16,17)18)6(2-10)7-5(9)3-11-12-7/h3,6H,2,4,10H2,1H3,(H,11,12)(H,16,17,18)
InChIKeyQOODBVKRJXWKAI-UHFFFAOYSA-N
MW303.30 g/mol
LogP-0.89
Rot. Bonds3

About [7-(aminomethyl)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

[7-(aminomethyl)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 91353752) has the molecular formula C9H13N5O5S and a molecular weight of 303.30 g/mol. Its IUPAC name is [7-(aminomethyl)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.

Molecular Properties

Compound Name[7-(aminomethyl)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID91353752
Molecular FormulaC9H13N5O5S
Molecular Weight303.30 g/mol
Exact Mass303.06
IUPAC Name[7-(aminomethyl)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCC12CN(C(=O)N1OS(=O)(=O)O)C(CN)c1[nH]ncc12
InChIInChI=1S/C9H13N5O5S/c1-9-4-13(8(15)14(9)19-20(16,17)18)6(2-10)7-5(9)3-11-12-7/h3,6H,2,4,10H2,1H3,(H,11,12)(H,16,17,18)
InChIKeyQOODBVKRJXWKAI-UHFFFAOYSA-N
XLogP-0.89
TPSA141.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(aminomethyl)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The IUPAC name of [7-(aminomethyl)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 91353752) is [7-(aminomethyl)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.
What is the SMILES notation for [7-(aminomethyl)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The canonical SMILES for [7-(aminomethyl)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is CC12CN(C(=O)N1OS(=O)(=O)O)C(CN)c1[nH]ncc12.
What is the InChIKey of [7-(aminomethyl)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is QOODBVKRJXWKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O5S/c1-9-4-13(8(15)14(9)19-20(16,17)18)6(2-10)7-5(9)3-11-12-7/h3,6H,2,4,10H2,1H3,(H,11,12)(H,16,17,18).
What are the key properties of [7-(aminomethyl)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[7-(aminomethyl)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 303.30 g/mol, XLogP of -0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(aminomethyl)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 91353752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).