amino 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfate

C6H10N4O6S — CID 91937184

IUPACamino 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfate
SMILESCc1ncc([N+](=O)[O-])n1CCOS(=O)(=O)ON
InChIInChI=1S/C6H10N4O6S/c1-5-8-4-6(10(11)12)9(5)2-3-15-17(13,14)16-7/h4H,2-3,7H2,1H3
InChIKeyYZWMPVHXWBGMRV-UHFFFAOYSA-N
MW266.23 g/mol
LogP-0.75
Rot. Bonds6

About amino 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfate

amino 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfate (PubChem CID 91937184) has the molecular formula C6H10N4O6S and a molecular weight of 266.23 g/mol. Its IUPAC name is amino 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfate.

Molecular Properties

Compound Nameamino 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfate
PubChem CID91937184
Molecular FormulaC6H10N4O6S
Molecular Weight266.23 g/mol
Exact Mass266.03
IUPAC Nameamino 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfate
SMILESCc1ncc([N+](=O)[O-])n1CCOS(=O)(=O)ON
InChIInChI=1S/C6H10N4O6S/c1-5-8-4-6(10(11)12)9(5)2-3-15-17(13,14)16-7/h4H,2-3,7H2,1H3
InChIKeyYZWMPVHXWBGMRV-UHFFFAOYSA-N
XLogP-0.75
TPSA139.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 amino 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfate?
The IUPAC name of amino 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfate (CID 91937184) is amino 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfate.
What is the SMILES notation for amino 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfate?
The canonical SMILES for amino 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfate is Cc1ncc([N+](=O)[O-])n1CCOS(=O)(=O)ON.
What is the InChIKey of amino 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfate?
The InChIKey is YZWMPVHXWBGMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O6S/c1-5-8-4-6(10(11)12)9(5)2-3-15-17(13,14)16-7/h4H,2-3,7H2,1H3.
What are the key properties of amino 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfate?
amino 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfate has a molecular weight of 266.23 g/mol, XLogP of -0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfate is sourced from PubChem (CID 91937184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).