1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde

C12H12N2O — CID 77133202

IUPAC1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESCC=CCn1cc(C=O)c2cccnc21
InChIInChI=1S/C12H12N2O/c1-2-3-7-14-8-10(9-15)11-5-4-6-13-12(11)14/h2-6,8-9H,7H2,1H3
InChIKeyQQUZHCBITKQSQM-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.42
Rot. Bonds3

About 1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde

1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde (PubChem CID 77133202) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde
PubChem CID77133202
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESCC=CCn1cc(C=O)c2cccnc21
InChIInChI=1S/C12H12N2O/c1-2-3-7-14-8-10(9-15)11-5-4-6-13-12(11)14/h2-6,8-9H,7H2,1H3
InChIKeyQQUZHCBITKQSQM-UHFFFAOYSA-N
XLogP2.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde?
The IUPAC name of 1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde (CID 77133202) is 1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde.
What is the SMILES notation for 1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde?
The canonical SMILES for 1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde is CC=CCn1cc(C=O)c2cccnc21.
What is the InChIKey of 1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde?
The InChIKey is QQUZHCBITKQSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-2-3-7-14-8-10(9-15)11-5-4-6-13-12(11)14/h2-6,8-9H,7H2,1H3.
What are the key properties of 1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde?
1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde has a molecular weight of 200.24 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 77133202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).