4-acetyl-3-cyclopentyl-5-methyl-1H-pyrrole-2-carbaldehyde

C13H17NO2 — CID 154688955

IUPAC4-acetyl-3-cyclopentyl-5-methyl-1H-pyrrole-2-carbaldehyde
SMILESCC(=O)c1c(C)[nH]c(C=O)c1C1CCCC1
InChIInChI=1S/C13H17NO2/c1-8-12(9(2)16)13(11(7-15)14-8)10-5-3-4-6-10/h7,10,14H,3-6H2,1-2H3
InChIKeyPCHFQPUREMHIDH-UHFFFAOYSA-N
MW219.28 g/mol
LogP3.00
Rot. Bonds3

About 4-acetyl-3-cyclopentyl-5-methyl-1H-pyrrole-2-carbaldehyde

4-acetyl-3-cyclopentyl-5-methyl-1H-pyrrole-2-carbaldehyde (PubChem CID 154688955) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-acetyl-3-cyclopentyl-5-methyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-acetyl-3-cyclopentyl-5-methyl-1H-pyrrole-2-carbaldehyde
PubChem CID154688955
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-acetyl-3-cyclopentyl-5-methyl-1H-pyrrole-2-carbaldehyde
SMILESCC(=O)c1c(C)[nH]c(C=O)c1C1CCCC1
InChIInChI=1S/C13H17NO2/c1-8-12(9(2)16)13(11(7-15)14-8)10-5-3-4-6-10/h7,10,14H,3-6H2,1-2H3
InChIKeyPCHFQPUREMHIDH-UHFFFAOYSA-N
XLogP3.00
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-cyclopentyl-5-methyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-acetyl-3-cyclopentyl-5-methyl-1H-pyrrole-2-carbaldehyde (CID 154688955) is 4-acetyl-3-cyclopentyl-5-methyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-acetyl-3-cyclopentyl-5-methyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-acetyl-3-cyclopentyl-5-methyl-1H-pyrrole-2-carbaldehyde is CC(=O)c1c(C)[nH]c(C=O)c1C1CCCC1.
What is the InChIKey of 4-acetyl-3-cyclopentyl-5-methyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is PCHFQPUREMHIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-8-12(9(2)16)13(11(7-15)14-8)10-5-3-4-6-10/h7,10,14H,3-6H2,1-2H3.
What are the key properties of 4-acetyl-3-cyclopentyl-5-methyl-1H-pyrrole-2-carbaldehyde?
4-acetyl-3-cyclopentyl-5-methyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 219.28 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-cyclopentyl-5-methyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 154688955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).