1-bromo-3-propan-2-yl-2H-imidazole

C6H11BrN2 — CID 174905695

IUPAC1-bromo-3-propan-2-yl-2H-imidazole
SMILESCC(C)N1C=CN(Br)C1
InChIInChI=1S/C6H11BrN2/c1-6(2)8-3-4-9(7)5-8/h3-4,6H,5H2,1-2H3
InChIKeyMQOCYRIFVSDAJP-UHFFFAOYSA-N
MW191.07 g/mol
LogP1.75
Rot. Bonds1

About 1-bromo-3-propan-2-yl-2H-imidazole

1-bromo-3-propan-2-yl-2H-imidazole (PubChem CID 174905695) has the molecular formula C6H11BrN2 and a molecular weight of 191.07 g/mol. Its IUPAC name is 1-bromo-3-propan-2-yl-2H-imidazole.

Molecular Properties

Compound Name1-bromo-3-propan-2-yl-2H-imidazole
PubChem CID174905695
Molecular FormulaC6H11BrN2
Molecular Weight191.07 g/mol
Exact Mass190.01
IUPAC Name1-bromo-3-propan-2-yl-2H-imidazole
SMILESCC(C)N1C=CN(Br)C1
InChIInChI=1S/C6H11BrN2/c1-6(2)8-3-4-9(7)5-8/h3-4,6H,5H2,1-2H3
InChIKeyMQOCYRIFVSDAJP-UHFFFAOYSA-N
XLogP1.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.07
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-propan-2-yl-2H-imidazole?
The IUPAC name of 1-bromo-3-propan-2-yl-2H-imidazole (CID 174905695) is 1-bromo-3-propan-2-yl-2H-imidazole.
What is the SMILES notation for 1-bromo-3-propan-2-yl-2H-imidazole?
The canonical SMILES for 1-bromo-3-propan-2-yl-2H-imidazole is CC(C)N1C=CN(Br)C1.
What is the InChIKey of 1-bromo-3-propan-2-yl-2H-imidazole?
The InChIKey is MQOCYRIFVSDAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrN2/c1-6(2)8-3-4-9(7)5-8/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-bromo-3-propan-2-yl-2H-imidazole?
1-bromo-3-propan-2-yl-2H-imidazole has a molecular weight of 191.07 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-propan-2-yl-2H-imidazole is sourced from PubChem (CID 174905695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).