4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde

C12H11NO — CID 71362812

IUPAC4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde
SMILESCc1c(C=O)c[nH]c1-c1ccccc1
InChIInChI=1S/C12H11NO/c1-9-11(8-14)7-13-12(9)10-5-3-2-4-6-10/h2-8,13H,1H3
InChIKeyKALQKRMRSPDPHW-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.80
Rot. Bonds2

About 4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde

4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde (PubChem CID 71362812) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde
PubChem CID71362812
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde
SMILESCc1c(C=O)c[nH]c1-c1ccccc1
InChIInChI=1S/C12H11NO/c1-9-11(8-14)7-13-12(9)10-5-3-2-4-6-10/h2-8,13H,1H3
InChIKeyKALQKRMRSPDPHW-UHFFFAOYSA-N
XLogP2.80
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde?
The IUPAC name of 4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde (CID 71362812) is 4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde.
What is the SMILES notation for 4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde?
The canonical SMILES for 4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde is Cc1c(C=O)c[nH]c1-c1ccccc1.
What is the InChIKey of 4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde?
The InChIKey is KALQKRMRSPDPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-9-11(8-14)7-13-12(9)10-5-3-2-4-6-10/h2-8,13H,1H3.
What are the key properties of 4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde?
4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde has a molecular weight of 185.23 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde is sourced from PubChem (CID 71362812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).