4-(1-methylpyrrol-2-yl)benzaldehyde

C12H11NO — CID 83636463

IUPAC4-(1-methylpyrrol-2-yl)benzaldehyde
SMILESCn1cccc1-c1ccc(C=O)cc1
InChIInChI=1S/C12H11NO/c1-13-8-2-3-12(13)11-6-4-10(9-14)5-7-11/h2-9H,1H3
InChIKeyBESALXNQCRZIOQ-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.50
Rot. Bonds2

About 4-(1-methylpyrrol-2-yl)benzaldehyde

4-(1-methylpyrrol-2-yl)benzaldehyde (PubChem CID 83636463) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-(1-methylpyrrol-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(1-methylpyrrol-2-yl)benzaldehyde
PubChem CID83636463
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name4-(1-methylpyrrol-2-yl)benzaldehyde
SMILESCn1cccc1-c1ccc(C=O)cc1
InChIInChI=1S/C12H11NO/c1-13-8-2-3-12(13)11-6-4-10(9-14)5-7-11/h2-9H,1H3
InChIKeyBESALXNQCRZIOQ-UHFFFAOYSA-N
XLogP2.50
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1-methylpyrrol-2-yl)benzaldehyde?
The IUPAC name of 4-(1-methylpyrrol-2-yl)benzaldehyde (CID 83636463) is 4-(1-methylpyrrol-2-yl)benzaldehyde.
What is the SMILES notation for 4-(1-methylpyrrol-2-yl)benzaldehyde?
The canonical SMILES for 4-(1-methylpyrrol-2-yl)benzaldehyde is Cn1cccc1-c1ccc(C=O)cc1.
What is the InChIKey of 4-(1-methylpyrrol-2-yl)benzaldehyde?
The InChIKey is BESALXNQCRZIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-13-8-2-3-12(13)11-6-4-10(9-14)5-7-11/h2-9H,1H3.
What are the key properties of 4-(1-methylpyrrol-2-yl)benzaldehyde?
4-(1-methylpyrrol-2-yl)benzaldehyde has a molecular weight of 185.23 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrol-2-yl)benzaldehyde is sourced from PubChem (CID 83636463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).