5-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbaldehyde

C14H13NO2 — CID 82391376

IUPAC5-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbaldehyde
SMILESCc1ccc(C(=O)c2ccc(C=O)[nH]2)c(C)c1
InChIInChI=1S/C14H13NO2/c1-9-3-5-12(10(2)7-9)14(17)13-6-4-11(8-16)15-13/h3-8,15H,1-2H3
InChIKeyDUZHYJVFUHQBMC-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.68
Rot. Bonds3

About 5-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbaldehyde

5-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbaldehyde (PubChem CID 82391376) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 5-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbaldehyde
PubChem CID82391376
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name5-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbaldehyde
SMILESCc1ccc(C(=O)c2ccc(C=O)[nH]2)c(C)c1
InChIInChI=1S/C14H13NO2/c1-9-3-5-12(10(2)7-9)14(17)13-6-4-11(8-16)15-13/h3-8,15H,1-2H3
InChIKeyDUZHYJVFUHQBMC-UHFFFAOYSA-N
XLogP2.68
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Indole-2-carboxaldehyde
CID 96389
6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
CID 607984
5-Phenyl-1H-pyrrole-2-carbaldehyde
CID 598782
3,5-Dimethyl-1H-pyrrole-2-carbaldehyde
CID 270465
3-Methyl-1H-indole-2-carbaldehyde
CID 277260
2-Acetylindole
CID 589081
2,3-dimethyl-1H-indole-5-carbaldehyde
CID 12395069
1-[5-(4-Ethyl-phenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoro-ethanone
CID 3127246
Isupsl-wsa-8-60B
CID 44142260
1,4-Dimethyl-9H-carbazole-3-carbaldehyde
CID 263951
Mycalazal 16
CID 44605146
Mycalazal 17
CID 44605147

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbaldehyde (CID 82391376) is 5-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbaldehyde is Cc1ccc(C(=O)c2ccc(C=O)[nH]2)c(C)c1.
What is the InChIKey of 5-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is DUZHYJVFUHQBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-9-3-5-12(10(2)7-9)14(17)13-6-4-11(8-16)15-13/h3-8,15H,1-2H3.
What are the key properties of 5-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbaldehyde?
5-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 227.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 82391376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).