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

C14H14BrNO — CID 626026

IUPAC1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(-n2c(C)cc(C=O)c2C)ccc1Br
InChIInChI=1S/C14H14BrNO/c1-9-6-13(4-5-14(9)15)16-10(2)7-12(8-17)11(16)3/h4-8H,1-3H3
InChIKeyIPDHOFOKIBKZRN-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.98
Rot. Bonds2

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

1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 626026) has the molecular formula C14H14BrNO and a molecular weight of 292.18 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID626026
Molecular FormulaC14H14BrNO
Molecular Weight292.18 g/mol
Exact Mass291.03
IUPAC Name1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(-n2c(C)cc(C=O)c2C)ccc1Br
InChIInChI=1S/C14H14BrNO/c1-9-6-13(4-5-14(9)15)16-10(2)7-12(8-17)11(16)3/h4-8H,1-3H3
InChIKeyIPDHOFOKIBKZRN-UHFFFAOYSA-N
XLogP3.98
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.98
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

2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
CID 66515
1-(2-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 818778
1-(4-bromo-2-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 2771872
2,5-Dimethyl-1-(2-methylphenyl)-1H-pyrrole-3-carbaldehyde
CID 877791
1-(3-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 880102
2,5-dimethyl-1-phenyl-1H-pyrrole-3,4-dicarbaldehyde
CID 677605
1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 951687
2,5-dimethyl-1-(2,3,4-trifluorophenyl)-1H-pyrrole-3-carbaldehyde
CID 16228491
2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrole-3-carbaldehyde
CID 818156
1-(2,4-difluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 16228177
2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbaldehyde
CID 622376
1-[1-(4-bromo-3-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethan-1-one
CID 2081049

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde (CID 626026) is 1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde is Cc1cc(-n2c(C)cc(C=O)c2C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is IPDHOFOKIBKZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO/c1-9-6-13(4-5-14(9)15)16-10(2)7-12(8-17)11(16)3/h4-8H,1-3H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 292.18 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 626026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).