3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde

C8H11NO — CID 11412417

IUPAC3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde
SMILESCCc1c(C)c[nH]c1C=O
InChIInChI=1S/C8H11NO/c1-3-7-6(2)4-9-8(7)5-10/h4-5,9H,3H2,1-2H3
InChIKeyHLJTUIXKJNVFGU-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.70
Rot. Bonds2

About 3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde

3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde (PubChem CID 11412417) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde
PubChem CID11412417
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde
SMILESCCc1c(C)c[nH]c1C=O
InChIInChI=1S/C8H11NO/c1-3-7-6(2)4-9-8(7)5-10/h4-5,9H,3H2,1-2H3
InChIKeyHLJTUIXKJNVFGU-UHFFFAOYSA-N
XLogP1.70
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde (CID 11412417) is 3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde is CCc1c(C)c[nH]c1C=O.
What is the InChIKey of 3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is HLJTUIXKJNVFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-3-7-6(2)4-9-8(7)5-10/h4-5,9H,3H2,1-2H3.
What are the key properties of 3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde?
3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 137.18 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 11412417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).