5-methoxy-2-pyrrol-1-ylbenzaldehyde

C12H11NO2 — CID 121010613

IUPAC5-methoxy-2-pyrrol-1-ylbenzaldehyde
SMILESCOc1ccc(-n2cccc2)c(C=O)c1
InChIInChI=1S/C12H11NO2/c1-15-11-4-5-12(10(8-11)9-14)13-6-2-3-7-13/h2-9H,1H3
InChIKeyMMRPRTKXZZNHPQ-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.30
Rot. Bonds3

About 5-methoxy-2-pyrrol-1-ylbenzaldehyde

5-methoxy-2-pyrrol-1-ylbenzaldehyde (PubChem CID 121010613) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 5-methoxy-2-pyrrol-1-ylbenzaldehyde.

Molecular Properties

Compound Name5-methoxy-2-pyrrol-1-ylbenzaldehyde
PubChem CID121010613
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name5-methoxy-2-pyrrol-1-ylbenzaldehyde
SMILESCOc1ccc(-n2cccc2)c(C=O)c1
InChIInChI=1S/C12H11NO2/c1-15-11-4-5-12(10(8-11)9-14)13-6-2-3-7-13/h2-9H,1H3
InChIKeyMMRPRTKXZZNHPQ-UHFFFAOYSA-N
XLogP2.30
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.30
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 5-methoxy-2-pyrrol-1-ylbenzaldehyde?
The IUPAC name of 5-methoxy-2-pyrrol-1-ylbenzaldehyde (CID 121010613) is 5-methoxy-2-pyrrol-1-ylbenzaldehyde.
What is the SMILES notation for 5-methoxy-2-pyrrol-1-ylbenzaldehyde?
The canonical SMILES for 5-methoxy-2-pyrrol-1-ylbenzaldehyde is COc1ccc(-n2cccc2)c(C=O)c1.
What is the InChIKey of 5-methoxy-2-pyrrol-1-ylbenzaldehyde?
The InChIKey is MMRPRTKXZZNHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-15-11-4-5-12(10(8-11)9-14)13-6-2-3-7-13/h2-9H,1H3.
What are the key properties of 5-methoxy-2-pyrrol-1-ylbenzaldehyde?
5-methoxy-2-pyrrol-1-ylbenzaldehyde has a molecular weight of 201.22 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-pyrrol-1-ylbenzaldehyde is sourced from PubChem (CID 121010613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).