5-(2,6-dimethylphenyl)-1H-pyrrole-2-carbaldehyde

C26H26N2O2 — CID 139200607

IUPAC5-(2,6-dimethylphenyl)-1H-pyrrole-2-carbaldehyde
SMILESCc1cccc(C)c1-c1ccc(C=O)[nH]1.Cc1cccc(C)c1-c1ccc(C=O)[nH]1
InChIInChI=1S/2C13H13NO/c2*1-9-4-3-5-10(2)13(9)12-7-6-11(8-15)14-12/h2*3-8,14H,1-2H3
InChIKeyGSVZYGABAIPMFU-UHFFFAOYSA-N
MW398.51 g/mol
LogP6.22
Rot. Bonds4

About 5-(2,6-dimethylphenyl)-1H-pyrrole-2-carbaldehyde

5-(2,6-dimethylphenyl)-1H-pyrrole-2-carbaldehyde (PubChem CID 139200607) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-(2,6-dimethylphenyl)-1H-pyrrole-2-carbaldehyde
PubChem CID139200607
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name5-(2,6-dimethylphenyl)-1H-pyrrole-2-carbaldehyde
SMILESCc1cccc(C)c1-c1ccc(C=O)[nH]1.Cc1cccc(C)c1-c1ccc(C=O)[nH]1
InChIInChI=1S/2C13H13NO/c2*1-9-4-3-5-10(2)13(9)12-7-6-11(8-15)14-12/h2*3-8,14H,1-2H3
InChIKeyGSVZYGABAIPMFU-UHFFFAOYSA-N
XLogP6.22
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.22
H-Bond Donors ≤ 52
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 5-(2,6-dimethylphenyl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-(2,6-dimethylphenyl)-1H-pyrrole-2-carbaldehyde (CID 139200607) is 5-(2,6-dimethylphenyl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-(2,6-dimethylphenyl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-(2,6-dimethylphenyl)-1H-pyrrole-2-carbaldehyde is Cc1cccc(C)c1-c1ccc(C=O)[nH]1.Cc1cccc(C)c1-c1ccc(C=O)[nH]1.
What is the InChIKey of 5-(2,6-dimethylphenyl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is GSVZYGABAIPMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13NO/c2*1-9-4-3-5-10(2)13(9)12-7-6-11(8-15)14-12/h2*3-8,14H,1-2H3.
What are the key properties of 5-(2,6-dimethylphenyl)-1H-pyrrole-2-carbaldehyde?
5-(2,6-dimethylphenyl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 398.51 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenyl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 139200607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).