2-cycloheptyl-3-methyl-1H-pyrrole

C12H19N — CID 173176921

IUPAC2-cycloheptyl-3-methyl-1H-pyrrole
SMILESCc1cc[nH]c1C1CCCCCC1
InChIInChI=1S/C12H19N/c1-10-8-9-13-12(10)11-6-4-2-3-5-7-11/h8-9,11,13H,2-7H2,1H3
InChIKeyXPURHEKZNUBASO-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.76
Rot. Bonds1

About 2-cycloheptyl-3-methyl-1H-pyrrole

2-cycloheptyl-3-methyl-1H-pyrrole (PubChem CID 173176921) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 2-cycloheptyl-3-methyl-1H-pyrrole.

Molecular Properties

Compound Name2-cycloheptyl-3-methyl-1H-pyrrole
PubChem CID173176921
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name2-cycloheptyl-3-methyl-1H-pyrrole
SMILESCc1cc[nH]c1C1CCCCCC1
InChIInChI=1S/C12H19N/c1-10-8-9-13-12(10)11-6-4-2-3-5-7-11/h8-9,11,13H,2-7H2,1H3
InChIKeyXPURHEKZNUBASO-UHFFFAOYSA-N
XLogP3.76
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-3-methyl-1H-pyrrole?
The IUPAC name of 2-cycloheptyl-3-methyl-1H-pyrrole (CID 173176921) is 2-cycloheptyl-3-methyl-1H-pyrrole.
What is the SMILES notation for 2-cycloheptyl-3-methyl-1H-pyrrole?
The canonical SMILES for 2-cycloheptyl-3-methyl-1H-pyrrole is Cc1cc[nH]c1C1CCCCCC1.
What is the InChIKey of 2-cycloheptyl-3-methyl-1H-pyrrole?
The InChIKey is XPURHEKZNUBASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-10-8-9-13-12(10)11-6-4-2-3-5-7-11/h8-9,11,13H,2-7H2,1H3.
What are the key properties of 2-cycloheptyl-3-methyl-1H-pyrrole?
2-cycloheptyl-3-methyl-1H-pyrrole has a molecular weight of 177.29 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-3-methyl-1H-pyrrole is sourced from PubChem (CID 173176921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).