3-chloro-4-iodo-2-methoxy-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;iodomethane

C12H17ClI2N2O — CID 91015529

IUPAC3-chloro-4-iodo-2-methoxy-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;iodomethane
SMILESCI.COc1ncc([C@@H]2CCCN2C)c(I)c1Cl
InChIInChI=1S/C11H14ClIN2O.CH3I/c1-15-5-3-4-8(15)7-6-14-11(16-2)9(12)10(7)13;1-2/h6,8H,3-5H2,1-2H3;1H3/t8-;/m0./s1
InChIKeyZJGZKIVOLYOTMX-QRPNPIFTSA-N
MW494.54 g/mol
LogP4.17
Rot. Bonds2

About 3-chloro-4-iodo-2-methoxy-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;iodomethane

3-chloro-4-iodo-2-methoxy-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;iodomethane (PubChem CID 91015529) has the molecular formula C12H17ClI2N2O and a molecular weight of 494.54 g/mol. Its IUPAC name is 3-chloro-4-iodo-2-methoxy-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;iodomethane.

Molecular Properties

Compound Name3-chloro-4-iodo-2-methoxy-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;iodomethane
PubChem CID91015529
Molecular FormulaC12H17ClI2N2O
Molecular Weight494.54 g/mol
Exact Mass493.91
IUPAC Name3-chloro-4-iodo-2-methoxy-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;iodomethane
SMILESCI.COc1ncc([C@@H]2CCCN2C)c(I)c1Cl
InChIInChI=1S/C11H14ClIN2O.CH3I/c1-15-5-3-4-8(15)7-6-14-11(16-2)9(12)10(7)13;1-2/h6,8H,3-5H2,1-2H3;1H3/t8-;/m0./s1
InChIKeyZJGZKIVOLYOTMX-QRPNPIFTSA-N
XLogP4.17
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-iodo-2-methoxy-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;iodomethane?
The IUPAC name of 3-chloro-4-iodo-2-methoxy-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;iodomethane (CID 91015529) is 3-chloro-4-iodo-2-methoxy-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;iodomethane.
What is the SMILES notation for 3-chloro-4-iodo-2-methoxy-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;iodomethane?
The canonical SMILES for 3-chloro-4-iodo-2-methoxy-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;iodomethane is CI.COc1ncc([C@@H]2CCCN2C)c(I)c1Cl.
What is the InChIKey of 3-chloro-4-iodo-2-methoxy-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;iodomethane?
The InChIKey is ZJGZKIVOLYOTMX-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H14ClIN2O.CH3I/c1-15-5-3-4-8(15)7-6-14-11(16-2)9(12)10(7)13;1-2/h6,8H,3-5H2,1-2H3;1H3/t8-;/m0./s1.
What are the key properties of 3-chloro-4-iodo-2-methoxy-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;iodomethane?
3-chloro-4-iodo-2-methoxy-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;iodomethane has a molecular weight of 494.54 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-iodo-2-methoxy-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;iodomethane is sourced from PubChem (CID 91015529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).