3,4-diethyl-5-ethynyl-1H-pyrrole-2-carbaldehyde

C11H13NO — CID 45116114

IUPAC3,4-diethyl-5-ethynyl-1H-pyrrole-2-carbaldehyde
SMILESC#Cc1[nH]c(C=O)c(CC)c1CC
InChIInChI=1S/C11H13NO/c1-4-8-9(5-2)11(7-13)12-10(8)6-3/h3,7,12H,4-5H2,1-2H3
InChIKeyHWBGAPLQMVFXEI-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.93
Rot. Bonds3

About 3,4-diethyl-5-ethynyl-1H-pyrrole-2-carbaldehyde

3,4-diethyl-5-ethynyl-1H-pyrrole-2-carbaldehyde (PubChem CID 45116114) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 3,4-diethyl-5-ethynyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3,4-diethyl-5-ethynyl-1H-pyrrole-2-carbaldehyde
PubChem CID45116114
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name3,4-diethyl-5-ethynyl-1H-pyrrole-2-carbaldehyde
SMILESC#Cc1[nH]c(C=O)c(CC)c1CC
InChIInChI=1S/C11H13NO/c1-4-8-9(5-2)11(7-13)12-10(8)6-3/h3,7,12H,4-5H2,1-2H3
InChIKeyHWBGAPLQMVFXEI-UHFFFAOYSA-N
XLogP1.93
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-5-ethynyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 3,4-diethyl-5-ethynyl-1H-pyrrole-2-carbaldehyde (CID 45116114) is 3,4-diethyl-5-ethynyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 3,4-diethyl-5-ethynyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 3,4-diethyl-5-ethynyl-1H-pyrrole-2-carbaldehyde is C#Cc1[nH]c(C=O)c(CC)c1CC.
What is the InChIKey of 3,4-diethyl-5-ethynyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is HWBGAPLQMVFXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-4-8-9(5-2)11(7-13)12-10(8)6-3/h3,7,12H,4-5H2,1-2H3.
What are the key properties of 3,4-diethyl-5-ethynyl-1H-pyrrole-2-carbaldehyde?
3,4-diethyl-5-ethynyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 175.23 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-5-ethynyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 45116114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).