2-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile

C16H11N3O — CID 66415845

IUPAC2-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc(C=O)c2cccnc21
InChIInChI=1S/C16H11N3O/c17-8-12-4-1-2-5-13(12)9-19-10-14(11-20)15-6-3-7-18-16(15)19/h1-7,10-11H,9H2
InChIKeyXHJVZAOECSIPGZ-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.77
Rot. Bonds3

About 2-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile

2-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile (PubChem CID 66415845) has the molecular formula C16H11N3O and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile
PubChem CID66415845
Molecular FormulaC16H11N3O
Molecular Weight261.28 g/mol
Exact Mass261.09
IUPAC Name2-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc(C=O)c2cccnc21
InChIInChI=1S/C16H11N3O/c17-8-12-4-1-2-5-13(12)9-19-10-14(11-20)15-6-3-7-18-16(15)19/h1-7,10-11H,9H2
InChIKeyXHJVZAOECSIPGZ-UHFFFAOYSA-N
XLogP2.77
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile
CID 66415245
1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 66413891
1-[(5-bromo-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 66415838
1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 66414865
1-[(5-bromothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 66414474
1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 66415052
1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 77133202
1-(3-phenylprop-2-enyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 77133242
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 66413883
1-[3-(dimethylamino)propyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 114526130
1-naphthalen-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 71426832
1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 66413696

Frequently Asked Questions

What is the IUPAC name of 2-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile (CID 66415845) is 2-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile is N#Cc1ccccc1Cn1cc(C=O)c2cccnc21.
What is the InChIKey of 2-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile?
The InChIKey is XHJVZAOECSIPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O/c17-8-12-4-1-2-5-13(12)9-19-10-14(11-20)15-6-3-7-18-16(15)19/h1-7,10-11H,9H2.
What are the key properties of 2-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile?
2-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile has a molecular weight of 261.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 66415845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).