bis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate

C16H16N6O6S — CID 142767170

IUPACbis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
SMILESCC1=CC(C#N)N2CC1N(OS(=O)(=O)ON1C(=O)N3CC1C(C)=CC3C#N)C2=O
InChIInChI=1S/C16H16N6O6S/c1-9-3-11(5-17)19-7-13(9)21(15(19)23)27-29(25,26)28-22-14-8-20(16(22)24)12(6-18)4-10(14)2/h3-4,11-14H,7-8H2,1-2H3
InChIKeyUWHIIFJHOYHMGD-UHFFFAOYSA-N
MW420.41 g/mol
LogP0.01
Rot. Bonds4

About bis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate

bis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate (PubChem CID 142767170) has the molecular formula C16H16N6O6S and a molecular weight of 420.41 g/mol. Its IUPAC name is bis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate.

Molecular Properties

Compound Namebis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
PubChem CID142767170
Molecular FormulaC16H16N6O6S
Molecular Weight420.41 g/mol
Exact Mass420.09
IUPAC Namebis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
SMILESCC1=CC(C#N)N2CC1N(OS(=O)(=O)ON1C(=O)N3CC1C(C)=CC3C#N)C2=O
InChIInChI=1S/C16H16N6O6S/c1-9-3-11(5-17)19-7-13(9)21(15(19)23)27-29(25,26)28-22-14-8-20(16(22)24)12(6-18)4-10(14)2/h3-4,11-14H,7-8H2,1-2H3
InChIKeyUWHIIFJHOYHMGD-UHFFFAOYSA-N
XLogP0.01
TPSA147.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane
CID 158599142
bis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 142767182
bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
CID 142767177
bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 142767167
[(2R,5S)-2-ethyl-4,7-dioxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134371607
4-methyl-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69373787
tert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate
CID 140709751
sodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide
CID 159931748
sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71767738
bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
CID 135376195
CID 172717444
CID 172717444
[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 172676096

Frequently Asked Questions

What is the IUPAC name of bis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate?
The IUPAC name of bis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate (CID 142767170) is bis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate.
What is the SMILES notation for bis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate?
The canonical SMILES for bis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate is CC1=CC(C#N)N2CC1N(OS(=O)(=O)ON1C(=O)N3CC1C(C)=CC3C#N)C2=O.
What is the InChIKey of bis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate?
The InChIKey is UWHIIFJHOYHMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O6S/c1-9-3-11(5-17)19-7-13(9)21(15(19)23)27-29(25,26)28-22-14-8-20(16(22)24)12(6-18)4-10(14)2/h3-4,11-14H,7-8H2,1-2H3.
What are the key properties of bis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate?
bis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate has a molecular weight of 420.41 g/mol, XLogP of 0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate is sourced from PubChem (CID 142767170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).