4-(1H-imidazol-5-yl)-2-methylbutanoyl iodide

C8H11IN2O — CID 149087090

IUPAC4-(1H-imidazol-5-yl)-2-methylbutanoyl iodide
SMILESCC(CCc1cnc[nH]1)C(=O)I
InChIInChI=1S/C8H11IN2O/c1-6(8(9)12)2-3-7-4-10-5-11-7/h4-6H,2-3H2,1H3,(H,10,11)
InChIKeyQRLSHKZVTSLAEX-UHFFFAOYSA-N
MW278.09 g/mol
LogP1.94
Rot. Bonds4

About 4-(1H-imidazol-5-yl)-2-methylbutanoyl iodide

4-(1H-imidazol-5-yl)-2-methylbutanoyl iodide (PubChem CID 149087090) has the molecular formula C8H11IN2O and a molecular weight of 278.09 g/mol. Its IUPAC name is 4-(1H-imidazol-5-yl)-2-methylbutanoyl iodide.

Molecular Properties

Compound Name4-(1H-imidazol-5-yl)-2-methylbutanoyl iodide
PubChem CID149087090
Molecular FormulaC8H11IN2O
Molecular Weight278.09 g/mol
Exact Mass277.99
IUPAC Name4-(1H-imidazol-5-yl)-2-methylbutanoyl iodide
SMILESCC(CCc1cnc[nH]1)C(=O)I
InChIInChI=1S/C8H11IN2O/c1-6(8(9)12)2-3-7-4-10-5-11-7/h4-6H,2-3H2,1H3,(H,10,11)
InChIKeyQRLSHKZVTSLAEX-UHFFFAOYSA-N
XLogP1.94
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-imidazol-5-yl)-3-methylbutan-2-one
CID 59668993
3-(1H-imidazol-5-yl)-1-sulfanylpropan-1-ol
CID 163552969
3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one
CID 90739288
4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one
CID 152954292
2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide
CID 65231137
(2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid
CID 175768754
ethane;N-[(2S)-5-(1H-imidazol-5-yl)-3-oxopentan-2-yl]acetamide
CID 144964737
ethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate
CID 70557338
10-(1H-imidazol-5-yl)decan-2-one
CID 170211337
CID 59432002
CID 59432002
2-(1H-imidazol-5-yl)ethanol;molecular hydrogen
CID 168881125
2-amino-4-methylpentanoic acid;2-(1H-imidazol-5-yl)ethanamine
CID 174496093

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-yl)-2-methylbutanoyl iodide?
The IUPAC name of 4-(1H-imidazol-5-yl)-2-methylbutanoyl iodide (CID 149087090) is 4-(1H-imidazol-5-yl)-2-methylbutanoyl iodide.
What is the SMILES notation for 4-(1H-imidazol-5-yl)-2-methylbutanoyl iodide?
The canonical SMILES for 4-(1H-imidazol-5-yl)-2-methylbutanoyl iodide is CC(CCc1cnc[nH]1)C(=O)I.
What is the InChIKey of 4-(1H-imidazol-5-yl)-2-methylbutanoyl iodide?
The InChIKey is QRLSHKZVTSLAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O/c1-6(8(9)12)2-3-7-4-10-5-11-7/h4-6H,2-3H2,1H3,(H,10,11).
What are the key properties of 4-(1H-imidazol-5-yl)-2-methylbutanoyl iodide?
4-(1H-imidazol-5-yl)-2-methylbutanoyl iodide has a molecular weight of 278.09 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-yl)-2-methylbutanoyl iodide is sourced from PubChem (CID 149087090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).