methanesulfonic acid;4-methylimino-1-phosphanylpyrrolidine-3-carbonitrile

C7H14N3O3PS — CID 91061905

IUPACmethanesulfonic acid;4-methylimino-1-phosphanylpyrrolidine-3-carbonitrile
SMILESC/N=C1\CN(P)CC1C#N.CS(=O)(=O)O
InChIInChI=1S/C6H10N3P.CH4O3S/c1-8-6-4-9(10)3-5(6)2-7;1-5(2,3)4/h5H,3-4,10H2,1H3;1H3,(H,2,3,4)/b8-6+;
InChIKeyGUHUBOVKTCHVOK-WVLIHFOGSA-N
MW251.25 g/mol
LogP-0.19
Rot. Bonds

About methanesulfonic acid;4-methylimino-1-phosphanylpyrrolidine-3-carbonitrile

methanesulfonic acid;4-methylimino-1-phosphanylpyrrolidine-3-carbonitrile (PubChem CID 91061905) has the molecular formula C7H14N3O3PS and a molecular weight of 251.25 g/mol. Its IUPAC name is methanesulfonic acid;4-methylimino-1-phosphanylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Namemethanesulfonic acid;4-methylimino-1-phosphanylpyrrolidine-3-carbonitrile
PubChem CID91061905
Molecular FormulaC7H14N3O3PS
Molecular Weight251.25 g/mol
Exact Mass251.05
IUPAC Namemethanesulfonic acid;4-methylimino-1-phosphanylpyrrolidine-3-carbonitrile
SMILESC/N=C1\CN(P)CC1C#N.CS(=O)(=O)O
InChIInChI=1S/C6H10N3P.CH4O3S/c1-8-6-4-9(10)3-5(6)2-7;1-5(2,3)4/h5H,3-4,10H2,1H3;1H3,(H,2,3,4)/b8-6+;
InChIKeyGUHUBOVKTCHVOK-WVLIHFOGSA-N
XLogP-0.19
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methanesulfonic acid;4-methyliminopyrrolidine-3-carbonitrile
CID 90985885
methanesulfonic acid;hydrate
CID 87278985
methyl 3-cyano-4-oxopyrrolidine-1-carboxylate
CID 83846023
azane;methanesulfonic acid;hydrate
CID 141152760
methanesulfonic acid;hydrate;hydrochloride
CID 140967673
2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide
CID 21161984
4-(aminomethyl)-1-phosphanylpyrrolidin-3-ol;(3-ethyl-4-methylidenepyrrolidin-1-yl)phosphane;4-ethyl-1-phosphanylpyrrolidin-3-ol;4-ethyl-1-phosphanylpyrrolidin-3-one;4-oxo-1-phosphanylpyrrolidine-3-carbonitrile
CID 158570418
(3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile
CID 6993010
2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepine-4-carbonitrile
CID 67893857
N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide
CID 23461544
methane;methanesulfonic acid
CID 87535456
CID 87129852
CID 87129852

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;4-methylimino-1-phosphanylpyrrolidine-3-carbonitrile?
The IUPAC name of methanesulfonic acid;4-methylimino-1-phosphanylpyrrolidine-3-carbonitrile (CID 91061905) is methanesulfonic acid;4-methylimino-1-phosphanylpyrrolidine-3-carbonitrile.
What is the SMILES notation for methanesulfonic acid;4-methylimino-1-phosphanylpyrrolidine-3-carbonitrile?
The canonical SMILES for methanesulfonic acid;4-methylimino-1-phosphanylpyrrolidine-3-carbonitrile is C/N=C1\CN(P)CC1C#N.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;4-methylimino-1-phosphanylpyrrolidine-3-carbonitrile?
The InChIKey is GUHUBOVKTCHVOK-WVLIHFOGSA-N. The full InChI is InChI=1S/C6H10N3P.CH4O3S/c1-8-6-4-9(10)3-5(6)2-7;1-5(2,3)4/h5H,3-4,10H2,1H3;1H3,(H,2,3,4)/b8-6+;.
What are the key properties of methanesulfonic acid;4-methylimino-1-phosphanylpyrrolidine-3-carbonitrile?
methanesulfonic acid;4-methylimino-1-phosphanylpyrrolidine-3-carbonitrile has a molecular weight of 251.25 g/mol, XLogP of -0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;4-methylimino-1-phosphanylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 91061905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).