4-iodo-5-methyl-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazole

C9H14IN3 — CID 67209171

IUPAC4-iodo-5-methyl-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazole
SMILESCc1[nH]c([C@@H]2C[C@H](C)CN2)nc1I
InChIInChI=1S/C9H14IN3/c1-5-3-7(11-4-5)9-12-6(2)8(10)13-9/h5,7,11H,3-4H2,1-2H3,(H,12,13)/t5-,7-/m0/s1
InChIKeyCFCKCHUDMSHWPW-FSPLSTOPSA-N
MW291.14 g/mol
LogP1.99
Rot. Bonds1

About 4-iodo-5-methyl-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazole

4-iodo-5-methyl-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazole (PubChem CID 67209171) has the molecular formula C9H14IN3 and a molecular weight of 291.14 g/mol. Its IUPAC name is 4-iodo-5-methyl-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazole.

Molecular Properties

Compound Name4-iodo-5-methyl-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazole
PubChem CID67209171
Molecular FormulaC9H14IN3
Molecular Weight291.14 g/mol
Exact Mass291.02
IUPAC Name4-iodo-5-methyl-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazole
SMILESCc1[nH]c([C@@H]2C[C@H](C)CN2)nc1I
InChIInChI=1S/C9H14IN3/c1-5-3-7(11-4-5)9-12-6(2)8(10)13-9/h5,7,11H,3-4H2,1-2H3,(H,12,13)/t5-,7-/m0/s1
InChIKeyCFCKCHUDMSHWPW-FSPLSTOPSA-N
XLogP1.99
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-5-methyl-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazole?
The IUPAC name of 4-iodo-5-methyl-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazole (CID 67209171) is 4-iodo-5-methyl-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazole.
What is the SMILES notation for 4-iodo-5-methyl-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazole?
The canonical SMILES for 4-iodo-5-methyl-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazole is Cc1[nH]c([C@@H]2C[C@H](C)CN2)nc1I.
What is the InChIKey of 4-iodo-5-methyl-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazole?
The InChIKey is CFCKCHUDMSHWPW-FSPLSTOPSA-N. The full InChI is InChI=1S/C9H14IN3/c1-5-3-7(11-4-5)9-12-6(2)8(10)13-9/h5,7,11H,3-4H2,1-2H3,(H,12,13)/t5-,7-/m0/s1.
What are the key properties of 4-iodo-5-methyl-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazole?
4-iodo-5-methyl-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazole has a molecular weight of 291.14 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5-methyl-2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazole is sourced from PubChem (CID 67209171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).