1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbaldehyde

C14H15NO — CID 66408774

IUPAC1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbaldehyde
SMILESCc1ccc(C)c(Cn2cccc2C=O)c1
InChIInChI=1S/C14H15NO/c1-11-5-6-12(2)13(8-11)9-15-7-3-4-14(15)10-16/h3-8,10H,9H2,1-2H3
InChIKeySWSPOHUOBQVOEO-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.97
Rot. Bonds3

About 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbaldehyde

1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbaldehyde (PubChem CID 66408774) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbaldehyde
PubChem CID66408774
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbaldehyde
SMILESCc1ccc(C)c(Cn2cccc2C=O)c1
InChIInChI=1S/C14H15NO/c1-11-5-6-12(2)13(8-11)9-15-7-3-4-14(15)10-16/h3-8,10H,9H2,1-2H3
InChIKeySWSPOHUOBQVOEO-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-[(2-ethylphenyl)methyl]pyrrole-2-carbaldehyde
CID 64693294
1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]ethanone
CID 79106592
1-[(3-methyl-4-pyridinyl)methyl]pyrrole-2-carbaldehyde
CID 114701630
1-[(2,5-dimethylphenyl)methyl]pyrimidin-2-one
CID 115590410
1-[(2,5-dimethylphenyl)methyl]-4-methylpyridin-2-one
CID 115614095
N-(2,5-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7598638
1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde
CID 112652874
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde
CID 43555151
1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)urea
CID 20951256
1-(quinolin-8-ylmethyl)pyrrole-2-carbaldehyde
CID 66410307
1-(thiophen-2-ylmethyl)pyrrole-2-carbaldehyde
CID 11137952
1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-phenylethyl)urea
CID 20951294

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbaldehyde (CID 66408774) is 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbaldehyde is Cc1ccc(C)c(Cn2cccc2C=O)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbaldehyde?
The InChIKey is SWSPOHUOBQVOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-11-5-6-12(2)13(8-11)9-15-7-3-4-14(15)10-16/h3-8,10H,9H2,1-2H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbaldehyde?
1-[(2,5-dimethylphenyl)methyl]pyrrole-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-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 66408774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).