5-(chloromethyl)-2-methyl-4-propan-2-yl-1H-imidazole

C8H13ClN2 — CID 165441572

IUPAC5-(chloromethyl)-2-methyl-4-propan-2-yl-1H-imidazole
SMILESCc1nc(C(C)C)c(CCl)[nH]1
InChIInChI=1S/C8H13ClN2/c1-5(2)8-7(4-9)10-6(3)11-8/h5H,4H2,1-3H3,(H,10,11)
InChIKeyLJKWZZPQOLXDJQ-UHFFFAOYSA-N
MW172.66 g/mol
LogP2.58
Rot. Bonds2

About 5-(chloromethyl)-2-methyl-4-propan-2-yl-1H-imidazole

5-(chloromethyl)-2-methyl-4-propan-2-yl-1H-imidazole (PubChem CID 165441572) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is 5-(chloromethyl)-2-methyl-4-propan-2-yl-1H-imidazole.

Molecular Properties

Compound Name5-(chloromethyl)-2-methyl-4-propan-2-yl-1H-imidazole
PubChem CID165441572
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name5-(chloromethyl)-2-methyl-4-propan-2-yl-1H-imidazole
SMILESCc1nc(C(C)C)c(CCl)[nH]1
InChIInChI=1S/C8H13ClN2/c1-5(2)8-7(4-9)10-6(3)11-8/h5H,4H2,1-3H3,(H,10,11)
InChIKeyLJKWZZPQOLXDJQ-UHFFFAOYSA-N
XLogP2.58
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-(chloromethyl)-2-methyl-4-propan-2-yl-1H-imidazole?
The IUPAC name of 5-(chloromethyl)-2-methyl-4-propan-2-yl-1H-imidazole (CID 165441572) is 5-(chloromethyl)-2-methyl-4-propan-2-yl-1H-imidazole.
What is the SMILES notation for 5-(chloromethyl)-2-methyl-4-propan-2-yl-1H-imidazole?
The canonical SMILES for 5-(chloromethyl)-2-methyl-4-propan-2-yl-1H-imidazole is Cc1nc(C(C)C)c(CCl)[nH]1.
What is the InChIKey of 5-(chloromethyl)-2-methyl-4-propan-2-yl-1H-imidazole?
The InChIKey is LJKWZZPQOLXDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-5(2)8-7(4-9)10-6(3)11-8/h5H,4H2,1-3H3,(H,10,11).
What are the key properties of 5-(chloromethyl)-2-methyl-4-propan-2-yl-1H-imidazole?
5-(chloromethyl)-2-methyl-4-propan-2-yl-1H-imidazole has a molecular weight of 172.66 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-methyl-4-propan-2-yl-1H-imidazole is sourced from PubChem (CID 165441572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).