1-but-3-enyl-2-chloroimidazole

C7H9ClN2 — CID 141459444

IUPAC1-but-3-enyl-2-chloroimidazole
SMILESC=CCCn1ccnc1Cl
InChIInChI=1S/C7H9ClN2/c1-2-3-5-10-6-4-9-7(10)8/h2,4,6H,1,3,5H2
InChIKeyMBAKZECQNHRGCL-UHFFFAOYSA-N
MW156.62 g/mol
LogP2.11
Rot. Bonds3

About 1-but-3-enyl-2-chloroimidazole

1-but-3-enyl-2-chloroimidazole (PubChem CID 141459444) has the molecular formula C7H9ClN2 and a molecular weight of 156.62 g/mol. Its IUPAC name is 1-but-3-enyl-2-chloroimidazole.

Molecular Properties

Compound Name1-but-3-enyl-2-chloroimidazole
PubChem CID141459444
Molecular FormulaC7H9ClN2
Molecular Weight156.62 g/mol
Exact Mass156.05
IUPAC Name1-but-3-enyl-2-chloroimidazole
SMILESC=CCCn1ccnc1Cl
InChIInChI=1S/C7H9ClN2/c1-2-3-5-10-6-4-9-7(10)8/h2,4,6H,1,3,5H2
InChIKeyMBAKZECQNHRGCL-UHFFFAOYSA-N
XLogP2.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.62
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-2-chloroimidazole?
The IUPAC name of 1-but-3-enyl-2-chloroimidazole (CID 141459444) is 1-but-3-enyl-2-chloroimidazole.
What is the SMILES notation for 1-but-3-enyl-2-chloroimidazole?
The canonical SMILES for 1-but-3-enyl-2-chloroimidazole is C=CCCn1ccnc1Cl.
What is the InChIKey of 1-but-3-enyl-2-chloroimidazole?
The InChIKey is MBAKZECQNHRGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2/c1-2-3-5-10-6-4-9-7(10)8/h2,4,6H,1,3,5H2.
What are the key properties of 1-but-3-enyl-2-chloroimidazole?
1-but-3-enyl-2-chloroimidazole has a molecular weight of 156.62 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-2-chloroimidazole is sourced from PubChem (CID 141459444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).