4-benzoyl-1-methylpyrrole-2-carbaldehyde

C13H11NO2 — CID 2765133

IUPAC4-benzoyl-1-methylpyrrole-2-carbaldehyde
SMILESCn1cc(C(=O)c2ccccc2)cc1C=O
InChIInChI=1S/C13H11NO2/c1-14-8-11(7-12(14)9-15)13(16)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyWDCINSJQPIINCX-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.07
Rot. Bonds3

About 4-benzoyl-1-methylpyrrole-2-carbaldehyde

4-benzoyl-1-methylpyrrole-2-carbaldehyde (PubChem CID 2765133) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-benzoyl-1-methylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-benzoyl-1-methylpyrrole-2-carbaldehyde
PubChem CID2765133
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name4-benzoyl-1-methylpyrrole-2-carbaldehyde
SMILESCn1cc(C(=O)c2ccccc2)cc1C=O
InChIInChI=1S/C13H11NO2/c1-14-8-11(7-12(14)9-15)13(16)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyWDCINSJQPIINCX-UHFFFAOYSA-N
XLogP2.07
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-benzoyl-1-methylpyrrole-2-carbaldehyde?
The IUPAC name of 4-benzoyl-1-methylpyrrole-2-carbaldehyde (CID 2765133) is 4-benzoyl-1-methylpyrrole-2-carbaldehyde.
What is the SMILES notation for 4-benzoyl-1-methylpyrrole-2-carbaldehyde?
The canonical SMILES for 4-benzoyl-1-methylpyrrole-2-carbaldehyde is Cn1cc(C(=O)c2ccccc2)cc1C=O.
What is the InChIKey of 4-benzoyl-1-methylpyrrole-2-carbaldehyde?
The InChIKey is WDCINSJQPIINCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-14-8-11(7-12(14)9-15)13(16)10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of 4-benzoyl-1-methylpyrrole-2-carbaldehyde?
4-benzoyl-1-methylpyrrole-2-carbaldehyde has a molecular weight of 213.24 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-1-methylpyrrole-2-carbaldehyde is sourced from PubChem (CID 2765133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).