5-(2-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde

C12H8ClNO2 — CID 84726860

IUPAC5-(2-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(C(=O)c2ccccc2Cl)[nH]1
InChIInChI=1S/C12H8ClNO2/c13-10-4-2-1-3-9(10)12(16)11-6-5-8(7-15)14-11/h1-7,14H
InChIKeyXFFOEYZBJZDNBN-UHFFFAOYSA-N
MW233.65 g/mol
LogP2.71
Rot. Bonds3

About 5-(2-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde

5-(2-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde (PubChem CID 84726860) has the molecular formula C12H8ClNO2 and a molecular weight of 233.65 g/mol. Its IUPAC name is 5-(2-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-(2-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde
PubChem CID84726860
Molecular FormulaC12H8ClNO2
Molecular Weight233.65 g/mol
Exact Mass233.02
IUPAC Name5-(2-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(C(=O)c2ccccc2Cl)[nH]1
InChIInChI=1S/C12H8ClNO2/c13-10-4-2-1-3-9(10)12(16)11-6-5-8(7-15)14-11/h1-7,14H
InChIKeyXFFOEYZBJZDNBN-UHFFFAOYSA-N
XLogP2.71
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 52.71
H-Bond Donors ≤ 51
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-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-(2-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde (CID 84726860) is 5-(2-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-(2-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-(2-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde is O=Cc1ccc(C(=O)c2ccccc2Cl)[nH]1.
What is the InChIKey of 5-(2-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is XFFOEYZBJZDNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO2/c13-10-4-2-1-3-9(10)12(16)11-6-5-8(7-15)14-11/h1-7,14H.
What are the key properties of 5-(2-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde?
5-(2-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 233.65 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 84726860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).