5-benzoyl-1-methylpyrrole-3-carbaldehyde

C13H11NO2 — CID 10822468

IUPAC5-benzoyl-1-methylpyrrole-3-carbaldehyde
SMILESCn1cc(C=O)cc1C(=O)c1ccccc1
InChIInChI=1S/C13H11NO2/c1-14-8-10(9-15)7-12(14)13(16)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyVJCOAGCSMLVKRO-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.07
Rot. Bonds3

About 5-benzoyl-1-methylpyrrole-3-carbaldehyde

5-benzoyl-1-methylpyrrole-3-carbaldehyde (PubChem CID 10822468) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 5-benzoyl-1-methylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name5-benzoyl-1-methylpyrrole-3-carbaldehyde
PubChem CID10822468
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name5-benzoyl-1-methylpyrrole-3-carbaldehyde
SMILESCn1cc(C=O)cc1C(=O)c1ccccc1
InChIInChI=1S/C13H11NO2/c1-14-8-10(9-15)7-12(14)13(16)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyVJCOAGCSMLVKRO-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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Related Compounds

(2-bromo-1-methyl-4-phenylpyrrol-3-yl)-phenylmethanone
CID 10688487
6-benzoylnaphthalene-2-carbaldehyde
CID 160521224
diphenylmethanone;ethane
CID 158014879
acetyl chloride;benzaldehyde
CID 88812659
1-methylpyrrole-2,4-dicarbaldehyde
CID 12676271
diphenylmethanone
CID 3102
3-amino-5-benzoyl-1-methylpyrrole-2-carboxylic acid
CID 163906009
diphenylmethanone;propanal
CID 159329764
methyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate
CID 20624037
4-benzoylthiophene-2-carbaldehyde
CID 11746031
4-benzoylphthalaldehyde
CID 175060465
3-formylbenzoic acid;methanol
CID 142242456

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-1-methylpyrrole-3-carbaldehyde?
The IUPAC name of 5-benzoyl-1-methylpyrrole-3-carbaldehyde (CID 10822468) is 5-benzoyl-1-methylpyrrole-3-carbaldehyde.
What is the SMILES notation for 5-benzoyl-1-methylpyrrole-3-carbaldehyde?
The canonical SMILES for 5-benzoyl-1-methylpyrrole-3-carbaldehyde is Cn1cc(C=O)cc1C(=O)c1ccccc1.
What is the InChIKey of 5-benzoyl-1-methylpyrrole-3-carbaldehyde?
The InChIKey is VJCOAGCSMLVKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-14-8-10(9-15)7-12(14)13(16)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of 5-benzoyl-1-methylpyrrole-3-carbaldehyde?
5-benzoyl-1-methylpyrrole-3-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 5-benzoyl-1-methylpyrrole-3-carbaldehyde is sourced from PubChem (CID 10822468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).