methanesulfonic acid;4-methyliminopyrrolidine-3-carbonitrile

C7H13N3O3S — CID 90985885

IUPACmethanesulfonic acid;4-methyliminopyrrolidine-3-carbonitrile
SMILESC/N=C1\CNCC1C#N.CS(=O)(=O)O
InChIInChI=1S/C6H9N3.CH4O3S/c1-8-6-4-9-3-5(6)2-7;1-5(2,3)4/h5,9H,3-4H2,1H3;1H3,(H,2,3,4)/b8-6+;
InChIKeyLPRFSDJTKVPJBS-WVLIHFOGSA-N
MW219.27 g/mol
LogP-0.70
Rot. Bonds

About methanesulfonic acid;4-methyliminopyrrolidine-3-carbonitrile

methanesulfonic acid;4-methyliminopyrrolidine-3-carbonitrile (PubChem CID 90985885) has the molecular formula C7H13N3O3S and a molecular weight of 219.27 g/mol. Its IUPAC name is methanesulfonic acid;4-methyliminopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Namemethanesulfonic acid;4-methyliminopyrrolidine-3-carbonitrile
PubChem CID90985885
Molecular FormulaC7H13N3O3S
Molecular Weight219.27 g/mol
Exact Mass219.07
IUPAC Namemethanesulfonic acid;4-methyliminopyrrolidine-3-carbonitrile
SMILESC/N=C1\CNCC1C#N.CS(=O)(=O)O
InChIInChI=1S/C6H9N3.CH4O3S/c1-8-6-4-9-3-5(6)2-7;1-5(2,3)4/h5,9H,3-4H2,1H3;1H3,(H,2,3,4)/b8-6+;
InChIKeyLPRFSDJTKVPJBS-WVLIHFOGSA-N
XLogP-0.70
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methanesulfonic acid;4-methylimino-1-phosphanylpyrrolidine-3-carbonitrile
CID 91061905
methanesulfonic acid;pentakis((4-methoxyiminopyrrolidin-3-yl)methanamine)
CID 173166840
methanesulfonic acid;hydrate
CID 87278985
methanesulfonic acid;4-methoxyimino-N-methylpiperidin-3-amine
CID 174493599
azane;methanesulfonic acid;hydrate
CID 141152760
methanesulfonic acid;hydrate;hydrochloride
CID 140967673
methanesulfonic acid;piperidin-4-one
CID 155024087
methyl (2R)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161675
cis-(1R,2S)-2-methylsulfonylcyclopropane-1-carbonitrile
CID 99990540
CID 87129852
CID 87129852
hydron;methanesulfonic acid
CID 19767432
methanesulfonic acid;stibane
CID 173129060

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;4-methyliminopyrrolidine-3-carbonitrile?
The IUPAC name of methanesulfonic acid;4-methyliminopyrrolidine-3-carbonitrile (CID 90985885) is methanesulfonic acid;4-methyliminopyrrolidine-3-carbonitrile.
What is the SMILES notation for methanesulfonic acid;4-methyliminopyrrolidine-3-carbonitrile?
The canonical SMILES for methanesulfonic acid;4-methyliminopyrrolidine-3-carbonitrile is C/N=C1\CNCC1C#N.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;4-methyliminopyrrolidine-3-carbonitrile?
The InChIKey is LPRFSDJTKVPJBS-WVLIHFOGSA-N. The full InChI is InChI=1S/C6H9N3.CH4O3S/c1-8-6-4-9-3-5(6)2-7;1-5(2,3)4/h5,9H,3-4H2,1H3;1H3,(H,2,3,4)/b8-6+;.
What are the key properties of methanesulfonic acid;4-methyliminopyrrolidine-3-carbonitrile?
methanesulfonic acid;4-methyliminopyrrolidine-3-carbonitrile has a molecular weight of 219.27 g/mol, XLogP of -0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;4-methyliminopyrrolidine-3-carbonitrile is sourced from PubChem (CID 90985885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).