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

C7H9NO — CID 579626

IUPAC3,4-dimethyl-1H-pyrrole-2-carbaldehyde
SMILESCc1c[nH]c(C=O)c1C
InChIInChI=1S/C7H9NO/c1-5-3-8-7(4-9)6(5)2/h3-4,8H,1-2H3
InChIKeyLRJDGBKOYYAJJF-UHFFFAOYSA-N
MW123.15 g/mol
LogP1.44
Rot. Bonds1

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

3,4-dimethyl-1H-pyrrole-2-carbaldehyde (PubChem CID 579626) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 3,4-dimethyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3,4-dimethyl-1H-pyrrole-2-carbaldehyde
PubChem CID579626
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name3,4-dimethyl-1H-pyrrole-2-carbaldehyde
SMILESCc1c[nH]c(C=O)c1C
InChIInChI=1S/C7H9NO/c1-5-3-8-7(4-9)6(5)2/h3-4,8H,1-2H3
InChIKeyLRJDGBKOYYAJJF-UHFFFAOYSA-N
XLogP1.44
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.44
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 3,4-dimethyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 3,4-dimethyl-1H-pyrrole-2-carbaldehyde (CID 579626) is 3,4-dimethyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 3,4-dimethyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 3,4-dimethyl-1H-pyrrole-2-carbaldehyde is Cc1c[nH]c(C=O)c1C.
What is the InChIKey of 3,4-dimethyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is LRJDGBKOYYAJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-5-3-8-7(4-9)6(5)2/h3-4,8H,1-2H3.
What are the key properties of 3,4-dimethyl-1H-pyrrole-2-carbaldehyde?
3,4-dimethyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 123.15 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 579626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).