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

C14H14ClNO2 — CID 889247

IUPAC1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCOc1ccc(-n2c(C)cc(C=O)c2C)cc1Cl
InChIInChI=1S/C14H14ClNO2/c1-9-6-11(8-17)10(2)16(9)12-4-5-14(18-3)13(15)7-12/h4-8H,1-3H3
InChIKeyVUAKKOJYUBLTDB-UHFFFAOYSA-N
MW263.72 g/mol
LogP3.57
Rot. Bonds3

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

1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 889247) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID889247
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCOc1ccc(-n2c(C)cc(C=O)c2C)cc1Cl
InChIInChI=1S/C14H14ClNO2/c1-9-6-11(8-17)10(2)16(9)12-4-5-14(18-3)13(15)7-12/h4-8H,1-3H3
InChIKeyVUAKKOJYUBLTDB-UHFFFAOYSA-N
XLogP3.57
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde (CID 889247) is 1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde is COc1ccc(-n2c(C)cc(C=O)c2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is VUAKKOJYUBLTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-9-6-11(8-17)10(2)16(9)12-4-5-14(18-3)13(15)7-12/h4-8H,1-3H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 263.72 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 889247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).