1,3-bis(prop-2-enyl)-2H-imidazole;sulfuric acid

C9H16N2O4S — CID 175510323

IUPAC1,3-bis(prop-2-enyl)-2H-imidazole;sulfuric acid
SMILESC=CCN1C=CN(CC=C)C1.O=S(=O)(O)O
InChIInChI=1S/C9H14N2.H2O4S/c1-3-5-10-7-8-11(9-10)6-4-2;1-5(2,3)4/h3-4,7-8H,1-2,5-6,9H2;(H2,1,2,3,4)
InChIKeyKLGGTWVUYXRMBI-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.75
Rot. Bonds4

About 1,3-bis(prop-2-enyl)-2H-imidazole;sulfuric acid

1,3-bis(prop-2-enyl)-2H-imidazole;sulfuric acid (PubChem CID 175510323) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 1,3-bis(prop-2-enyl)-2H-imidazole;sulfuric acid.

Molecular Properties

Compound Name1,3-bis(prop-2-enyl)-2H-imidazole;sulfuric acid
PubChem CID175510323
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name1,3-bis(prop-2-enyl)-2H-imidazole;sulfuric acid
SMILESC=CCN1C=CN(CC=C)C1.O=S(=O)(O)O
InChIInChI=1S/C9H14N2.H2O4S/c1-3-5-10-7-8-11(9-10)6-4-2;1-5(2,3)4/h3-4,7-8H,1-2,5-6,9H2;(H2,1,2,3,4)
InChIKeyKLGGTWVUYXRMBI-UHFFFAOYSA-N
XLogP0.75
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-bis(prop-2-enyl)-2H-imidazole;sulfuric acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(prop-2-enyl)-2H-imidazole;sulfuric acid?
The IUPAC name of 1,3-bis(prop-2-enyl)-2H-imidazole;sulfuric acid (CID 175510323) is 1,3-bis(prop-2-enyl)-2H-imidazole;sulfuric acid.
What is the SMILES notation for 1,3-bis(prop-2-enyl)-2H-imidazole;sulfuric acid?
The canonical SMILES for 1,3-bis(prop-2-enyl)-2H-imidazole;sulfuric acid is C=CCN1C=CN(CC=C)C1.O=S(=O)(O)O.
What is the InChIKey of 1,3-bis(prop-2-enyl)-2H-imidazole;sulfuric acid?
The InChIKey is KLGGTWVUYXRMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2.H2O4S/c1-3-5-10-7-8-11(9-10)6-4-2;1-5(2,3)4/h3-4,7-8H,1-2,5-6,9H2;(H2,1,2,3,4).
What are the key properties of 1,3-bis(prop-2-enyl)-2H-imidazole;sulfuric acid?
1,3-bis(prop-2-enyl)-2H-imidazole;sulfuric acid has a molecular weight of 248.30 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-enyl)-2H-imidazole;sulfuric acid is sourced from PubChem (CID 175510323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).