4-[(3-methylphenyl)methyl]-1H-pyrrole-3-carbaldehyde

C13H13NO — CID 82397823

IUPAC4-[(3-methylphenyl)methyl]-1H-pyrrole-3-carbaldehyde
SMILESCc1cccc(Cc2c[nH]cc2C=O)c1
InChIInChI=1S/C13H13NO/c1-10-3-2-4-11(5-10)6-12-7-14-8-13(12)9-15/h2-5,7-9,14H,6H2,1H3
InChIKeyBZXYJUIVXMZSDR-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.73
Rot. Bonds3

About 4-[(3-methylphenyl)methyl]-1H-pyrrole-3-carbaldehyde

4-[(3-methylphenyl)methyl]-1H-pyrrole-3-carbaldehyde (PubChem CID 82397823) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methyl]-1H-pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name4-[(3-methylphenyl)methyl]-1H-pyrrole-3-carbaldehyde
PubChem CID82397823
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name4-[(3-methylphenyl)methyl]-1H-pyrrole-3-carbaldehyde
SMILESCc1cccc(Cc2c[nH]cc2C=O)c1
InChIInChI=1S/C13H13NO/c1-10-3-2-4-11(5-10)6-12-7-14-8-13(12)9-15/h2-5,7-9,14H,6H2,1H3
InChIKeyBZXYJUIVXMZSDR-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
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

4-(furan-2-ylmethyl)-1H-pyrrole-3-carbaldehyde
CID 96630357
[4-[(3-methylphenyl)methyl]-2-phenyl-1H-pyrrol-3-yl]-phenylmethanone
CID 102576385
2,5-dimethyl-1-[2-(3-methylphenyl)ethyl]pyrrole-3-carbaldehyde
CID 62312680
5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde
CID 112709308
4-[(3-methylphenyl)methyl]furan-2-carbaldehyde
CID 118628763
ethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid
CID 54516669
3,4-dibenzyl-1H-pyrrole
CID 4984366
1,2,4-trifluoro-5-[(3-methylphenyl)methyl]benzene
CID 91017435
5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrazole
CID 69037485
azanium 2-(3-methylphenyl)acetate
CID 141323779
1-bromo-4-[(3-methylphenyl)methyl]benzene
CID 67156138
2-[[3,5-bis[(2-formylphenyl)methyl]phenyl]methyl]benzaldehyde
CID 11995210

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methyl]-1H-pyrrole-3-carbaldehyde?
The IUPAC name of 4-[(3-methylphenyl)methyl]-1H-pyrrole-3-carbaldehyde (CID 82397823) is 4-[(3-methylphenyl)methyl]-1H-pyrrole-3-carbaldehyde.
What is the SMILES notation for 4-[(3-methylphenyl)methyl]-1H-pyrrole-3-carbaldehyde?
The canonical SMILES for 4-[(3-methylphenyl)methyl]-1H-pyrrole-3-carbaldehyde is Cc1cccc(Cc2c[nH]cc2C=O)c1.
What is the InChIKey of 4-[(3-methylphenyl)methyl]-1H-pyrrole-3-carbaldehyde?
The InChIKey is BZXYJUIVXMZSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-10-3-2-4-11(5-10)6-12-7-14-8-13(12)9-15/h2-5,7-9,14H,6H2,1H3.
What are the key properties of 4-[(3-methylphenyl)methyl]-1H-pyrrole-3-carbaldehyde?
4-[(3-methylphenyl)methyl]-1H-pyrrole-3-carbaldehyde has a molecular weight of 199.25 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methyl]-1H-pyrrole-3-carbaldehyde is sourced from PubChem (CID 82397823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).