3-(chloromethyl)-1-(2-methoxyethyl)-2-methylpyrrole

C9H14ClNO — CID 141136021

IUPAC3-(chloromethyl)-1-(2-methoxyethyl)-2-methylpyrrole
SMILESCOCCn1ccc(CCl)c1C
InChIInChI=1S/C9H14ClNO/c1-8-9(7-10)3-4-11(8)5-6-12-2/h3-4H,5-7H2,1-2H3
InChIKeyWZCPYUMGBHSLLM-UHFFFAOYSA-N
MW187.67 g/mol
LogP2.18
Rot. Bonds4

About 3-(chloromethyl)-1-(2-methoxyethyl)-2-methylpyrrole

3-(chloromethyl)-1-(2-methoxyethyl)-2-methylpyrrole (PubChem CID 141136021) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(2-methoxyethyl)-2-methylpyrrole.

Molecular Properties

Compound Name3-(chloromethyl)-1-(2-methoxyethyl)-2-methylpyrrole
PubChem CID141136021
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC Name3-(chloromethyl)-1-(2-methoxyethyl)-2-methylpyrrole
SMILESCOCCn1ccc(CCl)c1C
InChIInChI=1S/C9H14ClNO/c1-8-9(7-10)3-4-11(8)5-6-12-2/h3-4H,5-7H2,1-2H3
InChIKeyWZCPYUMGBHSLLM-UHFFFAOYSA-N
XLogP2.18
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(2-methoxyethyl)-2-methylpyrrole?
The IUPAC name of 3-(chloromethyl)-1-(2-methoxyethyl)-2-methylpyrrole (CID 141136021) is 3-(chloromethyl)-1-(2-methoxyethyl)-2-methylpyrrole.
What is the SMILES notation for 3-(chloromethyl)-1-(2-methoxyethyl)-2-methylpyrrole?
The canonical SMILES for 3-(chloromethyl)-1-(2-methoxyethyl)-2-methylpyrrole is COCCn1ccc(CCl)c1C.
What is the InChIKey of 3-(chloromethyl)-1-(2-methoxyethyl)-2-methylpyrrole?
The InChIKey is WZCPYUMGBHSLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO/c1-8-9(7-10)3-4-11(8)5-6-12-2/h3-4H,5-7H2,1-2H3.
What are the key properties of 3-(chloromethyl)-1-(2-methoxyethyl)-2-methylpyrrole?
3-(chloromethyl)-1-(2-methoxyethyl)-2-methylpyrrole has a molecular weight of 187.67 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(2-methoxyethyl)-2-methylpyrrole is sourced from PubChem (CID 141136021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).