4-(3-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde

C12H8ClNO2 — CID 82389894

IUPAC4-(3-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1cc(C(=O)c2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C12H8ClNO2/c13-10-3-1-2-8(4-10)12(16)9-5-11(7-15)14-6-9/h1-7,14H
InChIKeyWXBDJFSABSZBIM-UHFFFAOYSA-N
MW233.65 g/mol
LogP2.71
Rot. Bonds3

About 4-(3-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde

4-(3-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde (PubChem CID 82389894) has the molecular formula C12H8ClNO2 and a molecular weight of 233.65 g/mol. Its IUPAC name is 4-(3-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-(3-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde
PubChem CID82389894
Molecular FormulaC12H8ClNO2
Molecular Weight233.65 g/mol
Exact Mass233.02
IUPAC Name4-(3-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1cc(C(=O)c2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C12H8ClNO2/c13-10-3-1-2-8(4-10)12(16)9-5-11(7-15)14-6-9/h1-7,14H
InChIKeyWXBDJFSABSZBIM-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'}

Analyze 4-(3-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-hydroxybenzoyl)-1H-pyrrole-2-carbaldehyde
CID 84723705
CID 24798848
CID 24798848
(3-aminophenyl)-(3-chlorophenyl)methanone
CID 82115907
(3-chlorophenyl)-(4,5-dichloro-2-hydroxyphenyl)methanone
CID 70624009
(3-chlorophenyl)-(thiadiazol-4-yl)methanone
CID 105082748
(5-chloro-2-fluorophenyl)-(3-chlorophenyl)methanone
CID 112694065
(3-chlorophenyl)-(1-methylpyrazol-4-yl)methanone
CID 43161643
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
(3-chlorophenyl)-(4-fluoro-1H-indol-3-yl)methanone
CID 82792283
2-chloro-1-(3-chlorophenyl)prop-2-en-1-one
CID 23626689
2-amino-1-(3-chlorophenyl)-3-phenylpropane-1,3-dione
CID 142644017
(3-chlorophenyl)-(5-fluoro-1H-indol-3-yl)methanone
CID 53414472

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-(3-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde (CID 82389894) is 4-(3-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-(3-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-(3-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde is O=Cc1cc(C(=O)c2cccc(Cl)c2)c[nH]1.
What is the InChIKey of 4-(3-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is WXBDJFSABSZBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO2/c13-10-3-1-2-8(4-10)12(16)9-5-11(7-15)14-6-9/h1-7,14H.
What are the key properties of 4-(3-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde?
4-(3-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 4-(3-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 82389894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).