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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Related Compounds

1-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 1121197
2-chloro-1-(1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
CID 1537017
Ethanone, 1-(4-acetyl-1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl)-
CID 183411
1-(5-Chloro-2,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 974664
2-chloro-1-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
CID 2378291
2-(2-Chlorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 7999216
1-(3-Chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 156010125
1-(3-Chloro-4-methoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indol-4-one
CID 16008654
1-(5-chloro-2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 882402
1-(5-chloro-2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2339352
N-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]-2-oxoacetamide
CID 16017025
2-chloro-1-(2,5-dimethyl-1-(4-(trifluoromethoxy)phenyl)-1H-pyrrol-3-yl)ethan-1-one
CID 2125348

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).