1-(4-methylphenyl)pyrrole-2-carbaldehyde

C12H11NO — CID 564322

IUPAC1-(4-methylphenyl)pyrrole-2-carbaldehyde
SMILESCc1ccc(-n2cccc2C=O)cc1
InChIInChI=1S/C12H11NO/c1-10-4-6-11(7-5-10)13-8-2-3-12(13)9-14/h2-9H,1H3
InChIKeyLASYAEOJPVQNFO-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.60
Rot. Bonds2

About 1-(4-methylphenyl)pyrrole-2-carbaldehyde

1-(4-methylphenyl)pyrrole-2-carbaldehyde (PubChem CID 564322) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 1-(4-methylphenyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(4-methylphenyl)pyrrole-2-carbaldehyde
PubChem CID564322
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name1-(4-methylphenyl)pyrrole-2-carbaldehyde
SMILESCc1ccc(-n2cccc2C=O)cc1
InChIInChI=1S/C12H11NO/c1-10-4-6-11(7-5-10)13-8-2-3-12(13)9-14/h2-9H,1H3
InChIKeyLASYAEOJPVQNFO-UHFFFAOYSA-N
XLogP2.60
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-1H-pyrrole-2-carbaldehyde
CID 14504
2-Acetyl-1-methylpyrrole
CID 61240
1-Ethyl-2-acetyl pyrrole
CID 61988
1-Ethyl-2-pyrrolecarboxaldehyde
CID 579338
2-Acetyl-4-methylpyridine
CID 564760
4-(4-Fluorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde
CID 2774421
1-methyl-1H-indole-5-carbaldehyde
CID 7537534
1-(2-nitrobenzyl)-1H-pyrrole-2-carbaldehyde
CID 736217
1-Pyridin-3-yl-1H-pyrrole-2-carbaldehyde
CID 3153995
2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
CID 66515
1-(3-Methylbutyl)-1H-pyrrole-2-carbaldehyde
CID 20560333
N-benzyl-N-methyl-1H-pyrrole-2-carboxamide
CID 11085165

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(4-methylphenyl)pyrrole-2-carbaldehyde (CID 564322) is 1-(4-methylphenyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(4-methylphenyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(4-methylphenyl)pyrrole-2-carbaldehyde is Cc1ccc(-n2cccc2C=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)pyrrole-2-carbaldehyde?
The InChIKey is LASYAEOJPVQNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-10-4-6-11(7-5-10)13-8-2-3-12(13)9-14/h2-9H,1H3.
What are the key properties of 1-(4-methylphenyl)pyrrole-2-carbaldehyde?
1-(4-methylphenyl)pyrrole-2-carbaldehyde has a molecular weight of 185.23 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 564322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).