4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one

C7H10IN3O — CID 152954292

IUPAC4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one
SMILESCC(=O)C(Cc1cnc[nH]1)NI
InChIInChI=1S/C7H10IN3O/c1-5(12)7(11-8)2-6-3-9-4-10-6/h3-4,7,11H,2H2,1H3,(H,9,10)
InChIKeyUPHUYNULBSQPAG-UHFFFAOYSA-N
MW279.08 g/mol
LogP0.85
Rot. Bonds4

About 4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one

4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one (PubChem CID 152954292) has the molecular formula C7H10IN3O and a molecular weight of 279.08 g/mol. Its IUPAC name is 4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one.

Molecular Properties

Compound Name4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one
PubChem CID152954292
Molecular FormulaC7H10IN3O
Molecular Weight279.08 g/mol
Exact Mass278.99
IUPAC Name4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one
SMILESCC(=O)C(Cc1cnc[nH]1)NI
InChIInChI=1S/C7H10IN3O/c1-5(12)7(11-8)2-6-3-9-4-10-6/h3-4,7,11H,2H2,1H3,(H,9,10)
InChIKeyUPHUYNULBSQPAG-UHFFFAOYSA-N
XLogP0.85
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 21056271
2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 23278346
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
(2S)-2-hydrazinyl-3-(1H-imidazol-5-yl)propanamide
CID 18651854
3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
CID 177242295
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 175257691
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
(2S,3R)-3-hydroxy-2-[2-[(2S)-1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]hydrazinyl]-1-phosphanylbutan-1-one
CID 118972067
CID 162305209
CID 162305209
N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-3-(prop-1-en-2-ylamino)propanamide
CID 153381551
(2R)-2-(tert-butylamino)-1-(1H-imidazol-5-yl)-4,4-dimethylpentan-3-one
CID 59834188

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one?
The IUPAC name of 4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one (CID 152954292) is 4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one.
What is the SMILES notation for 4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one?
The canonical SMILES for 4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one is CC(=O)C(Cc1cnc[nH]1)NI.
What is the InChIKey of 4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one?
The InChIKey is UPHUYNULBSQPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10IN3O/c1-5(12)7(11-8)2-6-3-9-4-10-6/h3-4,7,11H,2H2,1H3,(H,9,10).
What are the key properties of 4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one?
4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one has a molecular weight of 279.08 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one is sourced from PubChem (CID 152954292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).