2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate

C7H11NO5S — CID 87188026

IUPAC2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate
SMILESC=CCNC(=O)C(=C)COS(=O)(=O)O
InChIInChI=1S/C7H11NO5S/c1-3-4-8-7(9)6(2)5-13-14(10,11)12/h3H,1-2,4-5H2,(H,8,9)(H,10,11,12)
InChIKeyJDOIWNPUYMWRJU-UHFFFAOYSA-N
MW221.23 g/mol
LogP-0.34
Rot. Bonds6

About 2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate

2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate (PubChem CID 87188026) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate.

Molecular Properties

Compound Name2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate
PubChem CID87188026
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Name2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate
SMILESC=CCNC(=O)C(=C)COS(=O)(=O)O
InChIInChI=1S/C7H11NO5S/c1-3-4-8-7(9)6(2)5-13-14(10,11)12/h3H,1-2,4-5H2,(H,8,9)(H,10,11,12)
InChIKeyJDOIWNPUYMWRJU-UHFFFAOYSA-N
XLogP-0.34
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(dimethylamino)butylcarbamoyl]prop-2-enyl hydrogen sulfate
CID 122611112
3-oxo-3-(prop-2-enylamino)prop-1-ene-2-sulfonic acid
CID 87500396
(E)-2,7-dimethylidene-N,N'-bis(prop-2-enyl)oct-4-enediamide
CID 175865307
2-methyl-N-prop-2-enylprop-2-enamide;hydrochloride
CID 173399852
2-methyl-N-prop-2-enylhexa-2,5-dienamide
CID 174329237
N-(5-hydroxypentyl)-N'-prop-2-enyloxamide
CID 108525776
CID 87404163
CID 87404163
N-prop-2-enyl-2-(2,4,6-trimethyloctan-2-yloxymethyl)prop-2-enamide
CID 135129592
N-(3-formamidopropyl)-N'-prop-2-enyloxamide
CID 108526430
N-(3-hydroxypropyl)-N'-prop-2-enyloxamide
CID 3099196
2-[bis(prop-2-enyl)amino]-N-prop-2-enylprop-2-enamide
CID 87504024
2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate
CID 140572936

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate?
The IUPAC name of 2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate (CID 87188026) is 2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate.
What is the SMILES notation for 2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate?
The canonical SMILES for 2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate is C=CCNC(=O)C(=C)COS(=O)(=O)O.
What is the InChIKey of 2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate?
The InChIKey is JDOIWNPUYMWRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5S/c1-3-4-8-7(9)6(2)5-13-14(10,11)12/h3H,1-2,4-5H2,(H,8,9)(H,10,11,12).
What are the key properties of 2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate?
2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate has a molecular weight of 221.23 g/mol, XLogP of -0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate is sourced from PubChem (CID 87188026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).