2,5-dimethyl-1-phenylpyrrole-3,4-dicarbaldehyde

C14H13NO2 — CID 677605

IUPAC2,5-dimethyl-1-phenylpyrrole-3,4-dicarbaldehyde
SMILESCc1c(C=O)c(C=O)c(C)n1-c1ccccc1
InChIInChI=1S/C14H13NO2/c1-10-13(8-16)14(9-17)11(2)15(10)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyYAJAIRFZIPHSNA-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.72
Rot. Bonds3

About 2,5-dimethyl-1-phenylpyrrole-3,4-dicarbaldehyde

2,5-dimethyl-1-phenylpyrrole-3,4-dicarbaldehyde (PubChem CID 677605) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2,5-dimethyl-1-phenylpyrrole-3,4-dicarbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-phenylpyrrole-3,4-dicarbaldehyde
PubChem CID677605
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name2,5-dimethyl-1-phenylpyrrole-3,4-dicarbaldehyde
SMILESCc1c(C=O)c(C=O)c(C)n1-c1ccccc1
InChIInChI=1S/C14H13NO2/c1-10-13(8-16)14(9-17)11(2)15(10)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyYAJAIRFZIPHSNA-UHFFFAOYSA-N
XLogP2.72
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-phenylpyrrole-3,4-dicarbaldehyde?
The IUPAC name of 2,5-dimethyl-1-phenylpyrrole-3,4-dicarbaldehyde (CID 677605) is 2,5-dimethyl-1-phenylpyrrole-3,4-dicarbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-phenylpyrrole-3,4-dicarbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-phenylpyrrole-3,4-dicarbaldehyde is Cc1c(C=O)c(C=O)c(C)n1-c1ccccc1.
What is the InChIKey of 2,5-dimethyl-1-phenylpyrrole-3,4-dicarbaldehyde?
The InChIKey is YAJAIRFZIPHSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-10-13(8-16)14(9-17)11(2)15(10)12-6-4-3-5-7-12/h3-9H,1-2H3.
What are the key properties of 2,5-dimethyl-1-phenylpyrrole-3,4-dicarbaldehyde?
2,5-dimethyl-1-phenylpyrrole-3,4-dicarbaldehyde has a molecular weight of 227.26 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-phenylpyrrole-3,4-dicarbaldehyde is sourced from PubChem (CID 677605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).