3-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)-4-nitrophenolate

C16H16N4O4S — CID 3579044

IUPAC3-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)-4-nitrophenolate
SMILESC[NH+]1CCc2c(sc3c2C(=O)NC(c2cc([O-])ccc2[N+](=O)[O-])N3)C1
InChIInChI=1S/C16H16N4O4S/c1-19-5-4-9-12(7-19)25-16-13(9)15(22)17-14(18-16)10-6-8(21)2-3-11(10)20(23)24/h2-3,6,14,18,21H,4-5,7H2,1H3,(H,17,22)
InChIKeyRYQQMBMIOLYZOT-UHFFFAOYSA-N
MW360.40 g/mol
LogP0.15
Rot. Bonds2

About 3-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)-4-nitrophenolate

3-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)-4-nitrophenolate (PubChem CID 3579044) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is 3-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)-4-nitrophenolate.

Molecular Properties

Compound Name3-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)-4-nitrophenolate
PubChem CID3579044
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name3-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)-4-nitrophenolate
SMILESC[NH+]1CCc2c(sc3c2C(=O)NC(c2cc([O-])ccc2[N+](=O)[O-])N3)C1
InChIInChI=1S/C16H16N4O4S/c1-19-5-4-9-12(7-19)25-16-13(9)15(22)17-14(18-16)10-6-8(21)2-3-11(10)20(23)24/h2-3,6,14,18,21H,4-5,7H2,1H3,(H,17,22)
InChIKeyRYQQMBMIOLYZOT-UHFFFAOYSA-N
XLogP0.15
TPSA111.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)-4-nitrophenolate?
The IUPAC name of 3-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)-4-nitrophenolate (CID 3579044) is 3-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)-4-nitrophenolate.
What is the SMILES notation for 3-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)-4-nitrophenolate?
The canonical SMILES for 3-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)-4-nitrophenolate is C[NH+]1CCc2c(sc3c2C(=O)NC(c2cc([O-])ccc2[N+](=O)[O-])N3)C1.
What is the InChIKey of 3-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)-4-nitrophenolate?
The InChIKey is RYQQMBMIOLYZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-19-5-4-9-12(7-19)25-16-13(9)15(22)17-14(18-16)10-6-8(21)2-3-11(10)20(23)24/h2-3,6,14,18,21H,4-5,7H2,1H3,(H,17,22).
What are the key properties of 3-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)-4-nitrophenolate?
3-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)-4-nitrophenolate has a molecular weight of 360.40 g/mol, XLogP of 0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)-4-nitrophenolate is sourced from PubChem (CID 3579044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).