5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde

C13H13NO — CID 82397817

IUPAC5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde
SMILESCCc1ccc(-c2ccc(C=O)[nH]2)cc1
InChIInChI=1S/C13H13NO/c1-2-10-3-5-11(6-4-10)13-8-7-12(9-15)14-13/h3-9,14H,2H2,1H3
InChIKeyKPLAVQVGVJODOP-UHFFFAOYSA-N
MW199.25 g/mol
LogP3.06
Rot. Bonds3

About 5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde

5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde (PubChem CID 82397817) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde
PubChem CID82397817
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde
SMILESCCc1ccc(-c2ccc(C=O)[nH]2)cc1
InChIInChI=1S/C13H13NO/c1-2-10-3-5-11(6-4-10)13-8-7-12(9-15)14-13/h3-9,14H,2H2,1H3
InChIKeyKPLAVQVGVJODOP-UHFFFAOYSA-N
XLogP3.06
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(4-ethylphenyl)-1H-pyrrole-2-carboxylate
CID 4081589
2-(4-ethylphenyl)-5,7-dimethyl-1H-indole
CID 131886815
5-pyrimidin-5-yl-1H-pyrrole-2-carbaldehyde
CID 82411716
3-(butylaminomethyl)-6-(4-ethylphenyl)-1H-pyridin-2-one
CID 82520675
2-(4-ethylphenyl)-4,6-difluoro-1H-indole-3-carbaldehyde
CID 123407385
3-(4-ethylphenyl)-5-propan-2-ylbenzaldehyde
CID 123457537
6-(4-ethylphenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106516381
1,4-bis[(4-ethylphenyl)methyl]benzene;ethane;1-ethyl-4-[[4-[4-[(4-ethylphenyl)methyl]phenyl]phenyl]methyl]benzene
CID 163605506
5-(4-ethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 59930384
3-(4-bromophenyl)-5-ethyl-1H-pyrrole-2-carbaldehyde
CID 84714772
1-ethyl-4-(4-fluorophenyl)benzene
CID 21432911
1,4-diethylbenzene;oxoalumane
CID 174317758

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde (CID 82397817) is 5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde is CCc1ccc(-c2ccc(C=O)[nH]2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is KPLAVQVGVJODOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-2-10-3-5-11(6-4-10)13-8-7-12(9-15)14-13/h3-9,14H,2H2,1H3.
What are the key properties of 5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde?
5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 199.25 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 82397817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).