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

C13H12ClNO — CID 882440

IUPAC1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C13H12ClNO/c1-9-7-11(8-16)10(2)15(9)13-6-4-3-5-12(13)14/h3-8H,1-2H3
InChIKeyRKUALNOCZYTDIV-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.56
Rot. Bonds2

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

1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 882440) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID882440
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C13H12ClNO/c1-9-7-11(8-16)10(2)15(9)13-6-4-3-5-12(13)14/h3-8H,1-2H3
InChIKeyRKUALNOCZYTDIV-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-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 2785417
3-chloro-4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile
CID 107808795
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060162
1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 974661
1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 1121681
ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate
CID 2311444
1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 880088
N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 3306274
1-(2-chlorophenyl)-2,5-dimethylpyrrole
CID 4763653
1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 28974630
(1R,2S,6R,7R)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411540
2-(3-formyl-2,5-dimethylpyrrol-1-yl)-6-methylbenzonitrile
CID 107799200

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde (CID 882440) is 1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is RKUALNOCZYTDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c1-9-7-11(8-16)10(2)15(9)13-6-4-3-5-12(13)14/h3-8H,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
1-(2-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-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 882440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).