2-methylprop-2-enamide;propane-1-sulfonic acid;prop-2-enenitrile

C10H18N2O4S — CID 174849605

IUPAC2-methylprop-2-enamide;propane-1-sulfonic acid;prop-2-enenitrile
SMILESC=C(C)C(N)=O.C=CC#N.CCCS(=O)(=O)O
InChIInChI=1S/C4H7NO.C3H3N.C3H8O3S/c1-3(2)4(5)6;1-2-3-4;1-2-3-7(4,5)6/h1H2,2H3,(H2,5,6);2H,1H2;2-3H2,1H3,(H,4,5,6)
InChIKeyNYDMYWGQRORGPO-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.03
Rot. Bonds3

About 2-methylprop-2-enamide;propane-1-sulfonic acid;prop-2-enenitrile

2-methylprop-2-enamide;propane-1-sulfonic acid;prop-2-enenitrile (PubChem CID 174849605) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-methylprop-2-enamide;propane-1-sulfonic acid;prop-2-enenitrile.

Molecular Properties

Compound Name2-methylprop-2-enamide;propane-1-sulfonic acid;prop-2-enenitrile
PubChem CID174849605
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name2-methylprop-2-enamide;propane-1-sulfonic acid;prop-2-enenitrile
SMILESC=C(C)C(N)=O.C=CC#N.CCCS(=O)(=O)O
InChIInChI=1S/C4H7NO.C3H3N.C3H8O3S/c1-3(2)4(5)6;1-2-3-4;1-2-3-7(4,5)6/h1H2,2H3,(H2,5,6);2H,1H2;2-3H2,1H3,(H,4,5,6)
InChIKeyNYDMYWGQRORGPO-UHFFFAOYSA-N
XLogP1.03
TPSA121.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enamide;propane-1-sulfonic acid
CID 22719384
potassium;2-methylprop-2-enoate;propane-1-sulfonic acid
CID 175419913
lithium;propane-1-sulfonic acid;prop-2-enoylazanide
CID 160905808
pent-1-ene;propane-1-sulfonic acid
CID 158327095
hydrazine;propane-1-sulfonic acid
CID 159325511
butyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile
CID 174821612
CID 121393600
CID 121393600
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
2-methylprop-2-enamide;hydrate
CID 88749193
2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174519235
azane;2-hydroxyethyl 2-methylprop-2-enoate;propane-1-sulfonic acid
CID 174612493
methanesulfonic acid;propane-1-sulfonic acid
CID 87924907

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enamide;propane-1-sulfonic acid;prop-2-enenitrile?
The IUPAC name of 2-methylprop-2-enamide;propane-1-sulfonic acid;prop-2-enenitrile (CID 174849605) is 2-methylprop-2-enamide;propane-1-sulfonic acid;prop-2-enenitrile.
What is the SMILES notation for 2-methylprop-2-enamide;propane-1-sulfonic acid;prop-2-enenitrile?
The canonical SMILES for 2-methylprop-2-enamide;propane-1-sulfonic acid;prop-2-enenitrile is C=C(C)C(N)=O.C=CC#N.CCCS(=O)(=O)O.
What is the InChIKey of 2-methylprop-2-enamide;propane-1-sulfonic acid;prop-2-enenitrile?
The InChIKey is NYDMYWGQRORGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C3H3N.C3H8O3S/c1-3(2)4(5)6;1-2-3-4;1-2-3-7(4,5)6/h1H2,2H3,(H2,5,6);2H,1H2;2-3H2,1H3,(H,4,5,6).
What are the key properties of 2-methylprop-2-enamide;propane-1-sulfonic acid;prop-2-enenitrile?
2-methylprop-2-enamide;propane-1-sulfonic acid;prop-2-enenitrile has a molecular weight of 262.33 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enamide;propane-1-sulfonic acid;prop-2-enenitrile is sourced from PubChem (CID 174849605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).