4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde

C9H11NO2 — CID 591686

IUPAC4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde
SMILESCC(=O)c1c(C)[nH]c(C=O)c1C
InChIInChI=1S/C9H11NO2/c1-5-8(4-11)10-6(2)9(5)7(3)12/h4,10H,1-3H3
InChIKeyXGLYYTTZDQQNPF-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.65
Rot. Bonds2

About 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde

4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde (PubChem CID 591686) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde
PubChem CID591686
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde
SMILESCC(=O)c1c(C)[nH]c(C=O)c1C
InChIInChI=1S/C9H11NO2/c1-5-8(4-11)10-6(2)9(5)7(3)12/h4,10H,1-3H3
InChIKeyXGLYYTTZDQQNPF-UHFFFAOYSA-N
XLogP1.65
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.65
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-3,5-dimethyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde (CID 591686) is 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde is CC(=O)c1c(C)[nH]c(C=O)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is XGLYYTTZDQQNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-5-8(4-11)10-6(2)9(5)7(3)12/h4,10H,1-3H3.
What are the key properties of 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde?
4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 165.19 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 591686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).