1-bromopropan-2-one;5-methyl-1H-imidazole

C7H11BrN2O — CID 157112704

IUPAC1-bromopropan-2-one;5-methyl-1H-imidazole
SMILESCC(=O)CBr.Cc1cnc[nH]1
InChIInChI=1S/C4H6N2.C3H5BrO/c1-4-2-5-3-6-4;1-3(5)2-4/h2-3H,1H3,(H,5,6);2H2,1H3
InChIKeyAHAQDQNILRVUAQ-UHFFFAOYSA-N
MW219.08 g/mol
LogP1.69
Rot. Bonds1

About 1-bromopropan-2-one;5-methyl-1H-imidazole

1-bromopropan-2-one;5-methyl-1H-imidazole (PubChem CID 157112704) has the molecular formula C7H11BrN2O and a molecular weight of 219.08 g/mol. Its IUPAC name is 1-bromopropan-2-one;5-methyl-1H-imidazole.

Molecular Properties

Compound Name1-bromopropan-2-one;5-methyl-1H-imidazole
PubChem CID157112704
Molecular FormulaC7H11BrN2O
Molecular Weight219.08 g/mol
Exact Mass218.01
IUPAC Name1-bromopropan-2-one;5-methyl-1H-imidazole
SMILESCC(=O)CBr.Cc1cnc[nH]1
InChIInChI=1S/C4H6N2.C3H5BrO/c1-4-2-5-3-6-4;1-3(5)2-4/h2-3H,1H3,(H,5,6);2H2,1H3
InChIKeyAHAQDQNILRVUAQ-UHFFFAOYSA-N
XLogP1.69
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromopropan-2-one;5-methyl-1H-imidazole?
The IUPAC name of 1-bromopropan-2-one;5-methyl-1H-imidazole (CID 157112704) is 1-bromopropan-2-one;5-methyl-1H-imidazole.
What is the SMILES notation for 1-bromopropan-2-one;5-methyl-1H-imidazole?
The canonical SMILES for 1-bromopropan-2-one;5-methyl-1H-imidazole is CC(=O)CBr.Cc1cnc[nH]1.
What is the InChIKey of 1-bromopropan-2-one;5-methyl-1H-imidazole?
The InChIKey is AHAQDQNILRVUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C3H5BrO/c1-4-2-5-3-6-4;1-3(5)2-4/h2-3H,1H3,(H,5,6);2H2,1H3.
What are the key properties of 1-bromopropan-2-one;5-methyl-1H-imidazole?
1-bromopropan-2-one;5-methyl-1H-imidazole has a molecular weight of 219.08 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropan-2-one;5-methyl-1H-imidazole is sourced from PubChem (CID 157112704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).