1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde

C14H14ClNO — CID 974661

IUPAC1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1ccc(-n2c(C)cc(C=O)c2C)cc1Cl
InChIInChI=1S/C14H14ClNO/c1-9-4-5-13(7-14(9)15)16-10(2)6-12(8-17)11(16)3/h4-8H,1-3H3
InChIKeyAFKUUBLZHRTPBM-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.87
Rot. Bonds2

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

1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 974661) has the molecular formula C14H14ClNO and a molecular weight of 247.72 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID974661
Molecular FormulaC14H14ClNO
Molecular Weight247.72 g/mol
Exact Mass247.08
IUPAC Name1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1ccc(-n2c(C)cc(C=O)c2C)cc1Cl
InChIInChI=1S/C14H14ClNO/c1-9-4-5-13(7-14(9)15)16-10(2)6-12(8-17)11(16)3/h4-8H,1-3H3
InChIKeyAFKUUBLZHRTPBM-UHFFFAOYSA-N
XLogP3.87
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde (CID 974661) is 1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde is Cc1ccc(-n2c(C)cc(C=O)c2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is AFKUUBLZHRTPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-9-4-5-13(7-14(9)15)16-10(2)6-12(8-17)11(16)3/h4-8H,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 247.72 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 974661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).