azane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate

C7H13N3O6S — CID 174923666

IUPACazane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.N.O=C(O)/C=C/c1cnc[nH]1
InChIInChI=1S/C6H6N2O2.CH4O4S.H3N/c9-6(10)2-1-5-3-7-4-8-5;1-5-6(2,3)4;/h1-4H,(H,7,8)(H,9,10);1H3,(H,2,3,4);1H3/b2-1+;;
InChIKeyVYWVSIOGMYFECP-SEPHDYHBSA-N
MW267.26 g/mol
LogP0.11
Rot. Bonds3

About azane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate

azane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate (PubChem CID 174923666) has the molecular formula C7H13N3O6S and a molecular weight of 267.26 g/mol. Its IUPAC name is azane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate.

Molecular Properties

Compound Nameazane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate
PubChem CID174923666
Molecular FormulaC7H13N3O6S
Molecular Weight267.26 g/mol
Exact Mass267.05
IUPAC Nameazane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.N.O=C(O)/C=C/c1cnc[nH]1
InChIInChI=1S/C6H6N2O2.CH4O4S.H3N/c9-6(10)2-1-5-3-7-4-8-5;1-5-6(2,3)4;/h1-4H,(H,7,8)(H,9,10);1H3,(H,2,3,4);1H3/b2-1+;;
InChIKeyVYWVSIOGMYFECP-SEPHDYHBSA-N
XLogP0.11
TPSA164.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate?
The IUPAC name of azane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate (CID 174923666) is azane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate.
What is the SMILES notation for azane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate?
The canonical SMILES for azane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate is COS(=O)(=O)O.N.O=C(O)/C=C/c1cnc[nH]1.
What is the InChIKey of azane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate?
The InChIKey is VYWVSIOGMYFECP-SEPHDYHBSA-N. The full InChI is InChI=1S/C6H6N2O2.CH4O4S.H3N/c9-6(10)2-1-5-3-7-4-8-5;1-5-6(2,3)4;/h1-4H,(H,7,8)(H,9,10);1H3,(H,2,3,4);1H3/b2-1+;;.
What are the key properties of azane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate?
azane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate has a molecular weight of 267.26 g/mol, XLogP of 0.11, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate is sourced from PubChem (CID 174923666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).