4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbaldehyde

C13H9Cl2NO2 — CID 2766565

IUPAC4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbaldehyde
SMILESCn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C=O
InChIInChI=1S/C13H9Cl2NO2/c1-16-6-8(4-10(16)7-17)13(18)11-3-2-9(14)5-12(11)15/h2-7H,1H3
InChIKeyJIECJZOAUXKLOV-UHFFFAOYSA-N
MW282.13 g/mol
LogP3.38
Rot. Bonds3

About 4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbaldehyde

4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbaldehyde (PubChem CID 2766565) has the molecular formula C13H9Cl2NO2 and a molecular weight of 282.13 g/mol. Its IUPAC name is 4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbaldehyde
PubChem CID2766565
Molecular FormulaC13H9Cl2NO2
Molecular Weight282.13 g/mol
Exact Mass281.00
IUPAC Name4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbaldehyde
SMILESCn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C=O
InChIInChI=1S/C13H9Cl2NO2/c1-16-6-8(4-10(16)7-17)13(18)11-3-2-9(14)5-12(11)15/h2-7H,1H3
InChIKeyJIECJZOAUXKLOV-UHFFFAOYSA-N
XLogP3.38
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 53.38
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 4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbaldehyde?
The IUPAC name of 4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbaldehyde (CID 2766565) is 4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbaldehyde.
What is the SMILES notation for 4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbaldehyde?
The canonical SMILES for 4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbaldehyde is Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C=O.
What is the InChIKey of 4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbaldehyde?
The InChIKey is JIECJZOAUXKLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO2/c1-16-6-8(4-10(16)7-17)13(18)11-3-2-9(14)5-12(11)15/h2-7H,1H3.
What are the key properties of 4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbaldehyde?
4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbaldehyde has a molecular weight of 282.13 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbaldehyde is sourced from PubChem (CID 2766565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).