(9-oxo-5-propyl-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate

C10H14N4O5S — CID 10293190

IUPAC(9-oxo-5-propyl-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
SMILESCCCn1cnc2c1CN1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C10H14N4O5S/c1-2-3-12-6-11-9-7(12)4-13-5-8(9)14(10(13)15)19-20(16,17)18/h6,8H,2-5H2,1H3,(H,16,17,18)
InChIKeyNZIHTIJYNJLNRS-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.32
Rot. Bonds4

About (9-oxo-5-propyl-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate

(9-oxo-5-propyl-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate (PubChem CID 10293190) has the molecular formula C10H14N4O5S and a molecular weight of 302.31 g/mol. Its IUPAC name is (9-oxo-5-propyl-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate.

Molecular Properties

Compound Name(9-oxo-5-propyl-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
PubChem CID10293190
Molecular FormulaC10H14N4O5S
Molecular Weight302.31 g/mol
Exact Mass302.07
IUPAC Name(9-oxo-5-propyl-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
SMILESCCCn1cnc2c1CN1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C10H14N4O5S/c1-2-3-12-6-11-9-7(12)4-13-5-8(9)14(10(13)15)19-20(16,17)18/h6,8H,2-5H2,1H3,(H,16,17,18)
InChIKeyNZIHTIJYNJLNRS-UHFFFAOYSA-N
XLogP0.32
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.32
H-Bond Donors ≤ 51
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 (9-oxo-5-propyl-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
The IUPAC name of (9-oxo-5-propyl-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate (CID 10293190) is (9-oxo-5-propyl-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate.
What is the SMILES notation for (9-oxo-5-propyl-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
The canonical SMILES for (9-oxo-5-propyl-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate is CCCn1cnc2c1CN1CC2N(OS(=O)(=O)O)C1=O.
What is the InChIKey of (9-oxo-5-propyl-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
The InChIKey is NZIHTIJYNJLNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5S/c1-2-3-12-6-11-9-7(12)4-13-5-8(9)14(10(13)15)19-20(16,17)18/h6,8H,2-5H2,1H3,(H,16,17,18).
What are the key properties of (9-oxo-5-propyl-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
(9-oxo-5-propyl-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate has a molecular weight of 302.31 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxo-5-propyl-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate is sourced from PubChem (CID 10293190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).