1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde

C13H12ClNO — CID 2785416

IUPAC1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO/c1-9-7-11(8-16)10(2)15(9)13-5-3-12(14)4-6-13/h3-8H,1-2H3
InChIKeyCEMZCIWXACIVOA-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.56
Rot. Bonds2

About 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde

1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 2785416) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID2785416
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO/c1-9-7-11(8-16)10(2)15(9)13-5-3-12(14)4-6-13/h3-8H,1-2H3
InChIKeyCEMZCIWXACIVOA-UHFFFAOYSA-N
XLogP3.56
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2739317
Laccase
CID 3153309
2,5-Dimethyl-1-propyl-1H-pyrrole-3-carbaldehyde
CID 2400455
2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
CID 66515
1-Cyclohexyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 880072
ethyl 1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2741222
2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
CID 705252
2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone
CID 705254
1-(2-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 818778
1,2,5-Trimethyl-1H-pyrrole-3-carbaldehyde
CID 226225
2-Chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
CID 1537098
1-(1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-(piperidin-1-yl)ethanone
CID 675477

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde (CID 2785416) is 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is CEMZCIWXACIVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c1-9-7-11(8-16)10(2)15(9)13-5-3-12(14)4-6-13/h3-8H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 233.70 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 2785416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).