1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde

C14H15NO — CID 20620924

IUPAC1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde
SMILESCc1cc(C)n(Cc2ccccc2)c1C=O
InChIInChI=1S/C14H15NO/c1-11-8-12(2)15(14(11)10-16)9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3
InChIKeyCQYSBHQBXYLGMM-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.97
Rot. Bonds3

About 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde

1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde (PubChem CID 20620924) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde
PubChem CID20620924
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde
SMILESCc1cc(C)n(Cc2ccccc2)c1C=O
InChIInChI=1S/C14H15NO/c1-11-8-12(2)15(14(11)10-16)9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3
InChIKeyCQYSBHQBXYLGMM-UHFFFAOYSA-N
XLogP2.97
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.97
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-benzyl-4,6-dimethyl-2-oxopyridine-3-carboxamide
CID 23855308
1-benzyl-2,5-dimethylpyrrole;ethane
CID 142383024
8-benzyl-3,5,7-trimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 102354391
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
1-benzyl-5-chloropyrrole-2-carbaldehyde
CID 14686207
4-benzyl-3-methyl-1,2,4-oxadiazol-5-one
CID 15041338
1-benzyl-4,6-dimethyl-2-oxo-N-prop-2-enylpyridine-3-carboxamide
CID 23850576
1-benzyl-3,6-dimethyl-2-oxopyridine-4-carboxylic acid
CID 59067461
3-benzyl-5-chloro-2-(3-methoxyphenyl)imidazole-4-carbaldehyde
CID 15099328
2-benzyl-5-chloro-3-methylisoquinolin-1-one
CID 170901947
2-benzylindazole-3-carbaldehyde
CID 122574247
1-benzyl-6-chloro-2-methylindole
CID 121404424

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde?
The IUPAC name of 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde (CID 20620924) is 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde.
What is the SMILES notation for 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde?
The canonical SMILES for 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde is Cc1cc(C)n(Cc2ccccc2)c1C=O.
What is the InChIKey of 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde?
The InChIKey is CQYSBHQBXYLGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-11-8-12(2)15(14(11)10-16)9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3.
What are the key properties of 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde?
1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde has a molecular weight of 213.28 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde is sourced from PubChem (CID 20620924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).