2,3-diethoxy-4-pyrrol-1-ylbenzaldehyde

C15H17NO3 — CID 87311944

IUPAC2,3-diethoxy-4-pyrrol-1-ylbenzaldehyde
SMILESCCOc1c(C=O)ccc(-n2cccc2)c1OCC
InChIInChI=1S/C15H17NO3/c1-3-18-14-12(11-17)7-8-13(15(14)19-4-2)16-9-5-6-10-16/h5-11H,3-4H2,1-2H3
InChIKeyKVMCKIDEFDUSIB-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.09
Rot. Bonds6

About 2,3-diethoxy-4-pyrrol-1-ylbenzaldehyde

2,3-diethoxy-4-pyrrol-1-ylbenzaldehyde (PubChem CID 87311944) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2,3-diethoxy-4-pyrrol-1-ylbenzaldehyde.

Molecular Properties

Compound Name2,3-diethoxy-4-pyrrol-1-ylbenzaldehyde
PubChem CID87311944
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2,3-diethoxy-4-pyrrol-1-ylbenzaldehyde
SMILESCCOc1c(C=O)ccc(-n2cccc2)c1OCC
InChIInChI=1S/C15H17NO3/c1-3-18-14-12(11-17)7-8-13(15(14)19-4-2)16-9-5-6-10-16/h5-11H,3-4H2,1-2H3
InChIKeyKVMCKIDEFDUSIB-UHFFFAOYSA-N
XLogP3.09
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-diethoxy-4-pyrrol-1-ylbenzaldehyde?
The IUPAC name of 2,3-diethoxy-4-pyrrol-1-ylbenzaldehyde (CID 87311944) is 2,3-diethoxy-4-pyrrol-1-ylbenzaldehyde.
What is the SMILES notation for 2,3-diethoxy-4-pyrrol-1-ylbenzaldehyde?
The canonical SMILES for 2,3-diethoxy-4-pyrrol-1-ylbenzaldehyde is CCOc1c(C=O)ccc(-n2cccc2)c1OCC.
What is the InChIKey of 2,3-diethoxy-4-pyrrol-1-ylbenzaldehyde?
The InChIKey is KVMCKIDEFDUSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-18-14-12(11-17)7-8-13(15(14)19-4-2)16-9-5-6-10-16/h5-11H,3-4H2,1-2H3.
What are the key properties of 2,3-diethoxy-4-pyrrol-1-ylbenzaldehyde?
2,3-diethoxy-4-pyrrol-1-ylbenzaldehyde has a molecular weight of 259.31 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethoxy-4-pyrrol-1-ylbenzaldehyde is sourced from PubChem (CID 87311944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).