2-methylbut-2-enehydrazide;methyl hydrogen sulfate

C6H14N2O5S — CID 174612863

IUPAC2-methylbut-2-enehydrazide;methyl hydrogen sulfate
SMILESCC=C(C)C(=O)NN.COS(=O)(=O)O
InChIInChI=1S/C5H10N2O.CH4O4S/c1-3-4(2)5(8)7-6;1-5-6(2,3)4/h3H,6H2,1-2H3,(H,7,8);1H3,(H,2,3,4)
InChIKeyYFOZIQOTRVYWDU-UHFFFAOYSA-N
MW226.25 g/mol
LogP-0.62
Rot. Bonds2

About 2-methylbut-2-enehydrazide;methyl hydrogen sulfate

2-methylbut-2-enehydrazide;methyl hydrogen sulfate (PubChem CID 174612863) has the molecular formula C6H14N2O5S and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-methylbut-2-enehydrazide;methyl hydrogen sulfate.

Molecular Properties

Compound Name2-methylbut-2-enehydrazide;methyl hydrogen sulfate
PubChem CID174612863
Molecular FormulaC6H14N2O5S
Molecular Weight226.25 g/mol
Exact Mass226.06
IUPAC Name2-methylbut-2-enehydrazide;methyl hydrogen sulfate
SMILESCC=C(C)C(=O)NN.COS(=O)(=O)O
InChIInChI=1S/C5H10N2O.CH4O4S/c1-3-4(2)5(8)7-6;1-5-6(2,3)4/h3H,6H2,1-2H3,(H,7,8);1H3,(H,2,3,4)
InChIKeyYFOZIQOTRVYWDU-UHFFFAOYSA-N
XLogP-0.62
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl hydrogen sulfate;hydrobromide
CID 87338714
copper;methyl hydrogen sulfate
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methyl hydrogen sulfate;oxalic acid
CID 88784416
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CID 161128067
(Z)-N-hydroxy-2-methylbut-2-enamide
CID 123446935
azane;ethene;methyl hydrogen sulfate
CID 175445348
methanesulfonic acid;methyl acetate
CID 172690689
(Z)-but-2-enedioic acid;(Z)-4-hydrazinyl-3-methyl-4-oxobut-2-enoic acid
CID 158985385
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
ethanamine;methyl 2-methylbut-2-enoate
CID 175288046
N-ethylethanamine;methyl hydrogen sulfate
CID 88690329
(E)-N-[(E)-but-2-en-2-yl]-2-methylbut-2-enamide
CID 143664915

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enehydrazide;methyl hydrogen sulfate?
The IUPAC name of 2-methylbut-2-enehydrazide;methyl hydrogen sulfate (CID 174612863) is 2-methylbut-2-enehydrazide;methyl hydrogen sulfate.
What is the SMILES notation for 2-methylbut-2-enehydrazide;methyl hydrogen sulfate?
The canonical SMILES for 2-methylbut-2-enehydrazide;methyl hydrogen sulfate is CC=C(C)C(=O)NN.COS(=O)(=O)O.
What is the InChIKey of 2-methylbut-2-enehydrazide;methyl hydrogen sulfate?
The InChIKey is YFOZIQOTRVYWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O.CH4O4S/c1-3-4(2)5(8)7-6;1-5-6(2,3)4/h3H,6H2,1-2H3,(H,7,8);1H3,(H,2,3,4).
What are the key properties of 2-methylbut-2-enehydrazide;methyl hydrogen sulfate?
2-methylbut-2-enehydrazide;methyl hydrogen sulfate has a molecular weight of 226.25 g/mol, XLogP of -0.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enehydrazide;methyl hydrogen sulfate is sourced from PubChem (CID 174612863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).