2-iodo-1-methyl-3-(3-methylbutyl)-2H-imidazole

C9H17IN2 — CID 68984588

IUPAC2-iodo-1-methyl-3-(3-methylbutyl)-2H-imidazole
SMILESCC(C)CCN1C=CN(C)C1I
InChIInChI=1S/C9H17IN2/c1-8(2)4-5-12-7-6-11(3)9(12)10/h6-9H,4-5H2,1-3H3
InChIKeyKYIXMWMOSKBNEU-UHFFFAOYSA-N
MW280.15 g/mol
LogP2.47
Rot. Bonds3

About 2-iodo-1-methyl-3-(3-methylbutyl)-2H-imidazole

2-iodo-1-methyl-3-(3-methylbutyl)-2H-imidazole (PubChem CID 68984588) has the molecular formula C9H17IN2 and a molecular weight of 280.15 g/mol. Its IUPAC name is 2-iodo-1-methyl-3-(3-methylbutyl)-2H-imidazole.

Molecular Properties

Compound Name2-iodo-1-methyl-3-(3-methylbutyl)-2H-imidazole
PubChem CID68984588
Molecular FormulaC9H17IN2
Molecular Weight280.15 g/mol
Exact Mass280.04
IUPAC Name2-iodo-1-methyl-3-(3-methylbutyl)-2H-imidazole
SMILESCC(C)CCN1C=CN(C)C1I
InChIInChI=1S/C9H17IN2/c1-8(2)4-5-12-7-6-11(3)9(12)10/h6-9H,4-5H2,1-3H3
InChIKeyKYIXMWMOSKBNEU-UHFFFAOYSA-N
XLogP2.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-3-methyl-2,3-dihydro-1H-imidazole
CID 10265934
1,3-dibutyl-2H-imidazole
CID 21458258
1-Vinyl-3-butylimidazole
CID 67656095
1,3-bis(3-methylbutan-2-yl)-2H-imidazole
CID 91412259
1-butyl-3-ethyl-2H-imidazole
CID 18513316
1-butyl-3-propyl-2H-imidazole
CID 19864129
1-methyl-3-(2-methylpropyl)-2H-imidazole
CID 21844790
1-methyl-3-(3-methylbutyl)-2H-imidazole
CID 21917385
1-(3-methylbutyl)-3-prop-2-enyl-2H-imidazole
CID 23154628
1,3-dimethyl-2-propan-2-yl-2H-imidazole
CID 25232205
2-methyl-1,3-bis(2-methylpropyl)-2H-imidazole
CID 57231974
1-Butyl-3-methyl-2-methylideneimidazole
CID 57988736

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-methyl-3-(3-methylbutyl)-2H-imidazole?
The IUPAC name of 2-iodo-1-methyl-3-(3-methylbutyl)-2H-imidazole (CID 68984588) is 2-iodo-1-methyl-3-(3-methylbutyl)-2H-imidazole.
What is the SMILES notation for 2-iodo-1-methyl-3-(3-methylbutyl)-2H-imidazole?
The canonical SMILES for 2-iodo-1-methyl-3-(3-methylbutyl)-2H-imidazole is CC(C)CCN1C=CN(C)C1I.
What is the InChIKey of 2-iodo-1-methyl-3-(3-methylbutyl)-2H-imidazole?
The InChIKey is KYIXMWMOSKBNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IN2/c1-8(2)4-5-12-7-6-11(3)9(12)10/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-iodo-1-methyl-3-(3-methylbutyl)-2H-imidazole?
2-iodo-1-methyl-3-(3-methylbutyl)-2H-imidazole has a molecular weight of 280.15 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-methyl-3-(3-methylbutyl)-2H-imidazole is sourced from PubChem (CID 68984588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).