2-methyl-5-octan-2-yl-1H-pyrrole

C13H23N — CID 166788577

IUPAC2-methyl-5-octan-2-yl-1H-pyrrole
SMILESCCCCCCC(C)c1ccc(C)[nH]1
InChIInChI=1S/C13H23N/c1-4-5-6-7-8-11(2)13-10-9-12(3)14-13/h9-11,14H,4-8H2,1-3H3
InChIKeyIBSGPTOAEVLZFU-UHFFFAOYSA-N
MW193.33 g/mol
LogP4.40
Rot. Bonds6

About 2-methyl-5-octan-2-yl-1H-pyrrole

2-methyl-5-octan-2-yl-1H-pyrrole (PubChem CID 166788577) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 2-methyl-5-octan-2-yl-1H-pyrrole.

Molecular Properties

Compound Name2-methyl-5-octan-2-yl-1H-pyrrole
PubChem CID166788577
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name2-methyl-5-octan-2-yl-1H-pyrrole
SMILESCCCCCCC(C)c1ccc(C)[nH]1
InChIInChI=1S/C13H23N/c1-4-5-6-7-8-11(2)13-10-9-12(3)14-13/h9-11,14H,4-8H2,1-3H3
InChIKeyIBSGPTOAEVLZFU-UHFFFAOYSA-N
XLogP4.40
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1,3-dimethyl-5-tetradecan-2-ylbenzene
CID 54014931
2-tridecan-2-yl-4H-1,4-oxazine
CID 173176718
4-docosan-2-ylaniline
CID 22757336
1,3,5-trimethyl-2-octan-2-ylbenzene
CID 101366430
2-nonan-2-ylfuran
CID 160791396
octane;octan-2-ol;bis(1,4-xylene)
CID 161441445
1-undecan-2-yl-9H-carbazole
CID 173176720
1-bromo-2-[(2R)-nonan-2-yl]benzene
CID 139715975
5-octadecan-2-yl-1H-1,2,4-triazole
CID 157179819

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-octan-2-yl-1H-pyrrole?
The IUPAC name of 2-methyl-5-octan-2-yl-1H-pyrrole (CID 166788577) is 2-methyl-5-octan-2-yl-1H-pyrrole.
What is the SMILES notation for 2-methyl-5-octan-2-yl-1H-pyrrole?
The canonical SMILES for 2-methyl-5-octan-2-yl-1H-pyrrole is CCCCCCC(C)c1ccc(C)[nH]1.
What is the InChIKey of 2-methyl-5-octan-2-yl-1H-pyrrole?
The InChIKey is IBSGPTOAEVLZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-4-5-6-7-8-11(2)13-10-9-12(3)14-13/h9-11,14H,4-8H2,1-3H3.
What are the key properties of 2-methyl-5-octan-2-yl-1H-pyrrole?
2-methyl-5-octan-2-yl-1H-pyrrole has a molecular weight of 193.33 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-octan-2-yl-1H-pyrrole is sourced from PubChem (CID 166788577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).