5-chloro-1H-pyrrole-2,4-dicarbaldehyde

C6H4ClNO2 — CID 14686211

IUPAC5-chloro-1H-pyrrole-2,4-dicarbaldehyde
SMILESO=Cc1cc(C=O)c(Cl)[nH]1
InChIInChI=1S/C6H4ClNO2/c7-6-4(2-9)1-5(3-10)8-6/h1-3,8H
InChIKeyGMKQKUHQBLCIMX-UHFFFAOYSA-N
MW157.56 g/mol
LogP1.29
Rot. Bonds2

About 5-chloro-1H-pyrrole-2,4-dicarbaldehyde

5-chloro-1H-pyrrole-2,4-dicarbaldehyde (PubChem CID 14686211) has the molecular formula C6H4ClNO2 and a molecular weight of 157.56 g/mol. Its IUPAC name is 5-chloro-1H-pyrrole-2,4-dicarbaldehyde.

Molecular Properties

Compound Name5-chloro-1H-pyrrole-2,4-dicarbaldehyde
PubChem CID14686211
Molecular FormulaC6H4ClNO2
Molecular Weight157.56 g/mol
Exact Mass156.99
IUPAC Name5-chloro-1H-pyrrole-2,4-dicarbaldehyde
SMILESO=Cc1cc(C=O)c(Cl)[nH]1
InChIInChI=1S/C6H4ClNO2/c7-6-4(2-9)1-5(3-10)8-6/h1-3,8H
InChIKeyGMKQKUHQBLCIMX-UHFFFAOYSA-N
XLogP1.29
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.56
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-1H-pyrrole-2,4-dicarbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-pyrrole-2,4-dicarbaldehyde?
The IUPAC name of 5-chloro-1H-pyrrole-2,4-dicarbaldehyde (CID 14686211) is 5-chloro-1H-pyrrole-2,4-dicarbaldehyde.
What is the SMILES notation for 5-chloro-1H-pyrrole-2,4-dicarbaldehyde?
The canonical SMILES for 5-chloro-1H-pyrrole-2,4-dicarbaldehyde is O=Cc1cc(C=O)c(Cl)[nH]1.
What is the InChIKey of 5-chloro-1H-pyrrole-2,4-dicarbaldehyde?
The InChIKey is GMKQKUHQBLCIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO2/c7-6-4(2-9)1-5(3-10)8-6/h1-3,8H.
What are the key properties of 5-chloro-1H-pyrrole-2,4-dicarbaldehyde?
5-chloro-1H-pyrrole-2,4-dicarbaldehyde has a molecular weight of 157.56 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-pyrrole-2,4-dicarbaldehyde is sourced from PubChem (CID 14686211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).