1-ethyl-2,5-dimethylpyrrole-3-carbaldehyde

C9H13NO — CID 3153309

IUPAC1-ethyl-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCCn1c(C)cc(C=O)c1C
InChIInChI=1S/C9H13NO/c1-4-10-7(2)5-9(6-11)8(10)3/h5-6H,4H2,1-3H3
InChIKeyNWDZDFOKSUDVJV-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.94
Rot. Bonds2

About 1-ethyl-2,5-dimethylpyrrole-3-carbaldehyde

1-ethyl-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 3153309) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-ethyl-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID3153309
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-ethyl-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCCn1c(C)cc(C=O)c1C
InChIInChI=1S/C9H13NO/c1-4-10-7(2)5-9(6-11)8(10)3/h5-6H,4H2,1-3H3
InChIKeyNWDZDFOKSUDVJV-UHFFFAOYSA-N
XLogP1.94
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.94
H-Bond Donors ≤ 50
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 1-ethyl-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-ethyl-2,5-dimethylpyrrole-3-carbaldehyde (CID 3153309) is 1-ethyl-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-ethyl-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-ethyl-2,5-dimethylpyrrole-3-carbaldehyde is CCn1c(C)cc(C=O)c1C.
What is the InChIKey of 1-ethyl-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is NWDZDFOKSUDVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-4-10-7(2)5-9(6-11)8(10)3/h5-6H,4H2,1-3H3.
What are the key properties of 1-ethyl-2,5-dimethylpyrrole-3-carbaldehyde?
1-ethyl-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 151.21 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 3153309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).