3-(3-chlorocyclohexyl)-2-methyl-1H-pyrrole

C11H16ClN — CID 70287090

IUPAC3-(3-chlorocyclohexyl)-2-methyl-1H-pyrrole
SMILESCc1[nH]ccc1C1CCCC(Cl)C1
InChIInChI=1S/C11H16ClN/c1-8-11(5-6-13-8)9-3-2-4-10(12)7-9/h5-6,9-10,13H,2-4,7H2,1H3
InChIKeyMZJXMEVAQXGTHT-UHFFFAOYSA-N
MW197.71 g/mol
LogP3.59
Rot. Bonds1

About 3-(3-chlorocyclohexyl)-2-methyl-1H-pyrrole

3-(3-chlorocyclohexyl)-2-methyl-1H-pyrrole (PubChem CID 70287090) has the molecular formula C11H16ClN and a molecular weight of 197.71 g/mol. Its IUPAC name is 3-(3-chlorocyclohexyl)-2-methyl-1H-pyrrole.

Molecular Properties

Compound Name3-(3-chlorocyclohexyl)-2-methyl-1H-pyrrole
PubChem CID70287090
Molecular FormulaC11H16ClN
Molecular Weight197.71 g/mol
Exact Mass197.10
IUPAC Name3-(3-chlorocyclohexyl)-2-methyl-1H-pyrrole
SMILESCc1[nH]ccc1C1CCCC(Cl)C1
InChIInChI=1S/C11H16ClN/c1-8-11(5-6-13-8)9-3-2-4-10(12)7-9/h5-6,9-10,13H,2-4,7H2,1H3
InChIKeyMZJXMEVAQXGTHT-UHFFFAOYSA-N
XLogP3.59
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.71
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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-(3-chlorocyclohexyl)-2-methyl-1H-pyrrole?
The IUPAC name of 3-(3-chlorocyclohexyl)-2-methyl-1H-pyrrole (CID 70287090) is 3-(3-chlorocyclohexyl)-2-methyl-1H-pyrrole.
What is the SMILES notation for 3-(3-chlorocyclohexyl)-2-methyl-1H-pyrrole?
The canonical SMILES for 3-(3-chlorocyclohexyl)-2-methyl-1H-pyrrole is Cc1[nH]ccc1C1CCCC(Cl)C1.
What is the InChIKey of 3-(3-chlorocyclohexyl)-2-methyl-1H-pyrrole?
The InChIKey is MZJXMEVAQXGTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN/c1-8-11(5-6-13-8)9-3-2-4-10(12)7-9/h5-6,9-10,13H,2-4,7H2,1H3.
What are the key properties of 3-(3-chlorocyclohexyl)-2-methyl-1H-pyrrole?
3-(3-chlorocyclohexyl)-2-methyl-1H-pyrrole has a molecular weight of 197.71 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorocyclohexyl)-2-methyl-1H-pyrrole is sourced from PubChem (CID 70287090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).