4-(1H-pyrrolo[3,2-b]pyridin-2-yl)butanenitrile

C11H11N3 — CID 16757321

IUPAC4-(1H-pyrrolo[3,2-b]pyridin-2-yl)butanenitrile
SMILESN#CCCCc1cc2ncccc2[nH]1
InChIInChI=1S/C11H11N3/c12-6-2-1-4-9-8-11-10(14-9)5-3-7-13-11/h3,5,7-8,14H,1-2,4H2
InChIKeyZVIYSYKBMLKFCM-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.41
Rot. Bonds3

About 4-(1H-pyrrolo[3,2-b]pyridin-2-yl)butanenitrile

4-(1H-pyrrolo[3,2-b]pyridin-2-yl)butanenitrile (PubChem CID 16757321) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-(1H-pyrrolo[3,2-b]pyridin-2-yl)butanenitrile.

Molecular Properties

Compound Name4-(1H-pyrrolo[3,2-b]pyridin-2-yl)butanenitrile
PubChem CID16757321
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name4-(1H-pyrrolo[3,2-b]pyridin-2-yl)butanenitrile
SMILESN#CCCCc1cc2ncccc2[nH]1
InChIInChI=1S/C11H11N3/c12-6-2-1-4-9-8-11-10(14-9)5-3-7-13-11/h3,5,7-8,14H,1-2,4H2
InChIKeyZVIYSYKBMLKFCM-UHFFFAOYSA-N
XLogP2.41
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1,5-naphthyridin-3-yl)butanenitrile
CID 18784709
4-(1H-benzimidazol-2-yl)butanenitrile
CID 12683083
1H-pyrrolo[3,2-b]pyridin-2-ylmethylcarbamic acid
CID 174209450
2-[2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]-3H-isoindol-1-one
CID 155534606
3-quinolin-6-ylpropanenitrile
CID 53417284
3-pyrimidin-2-ylpropanenitrile
CID 116998348
4-(5-methoxy-1-oxo-2H-isoquinolin-3-yl)butanenitrile
CID 139179971
2-[(3-ethylcyclohexyl)methyl]-1H-pyrrolo[3,2-b]pyridine
CID 170236919
2-(difluoromethoxy)-1H-pyrrolo[3,2-b]pyridine
CID 118825995
4-(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)butanenitrile
CID 168994477
2-(1H-indol-2-yl)-1H-pyrrolo[3,2-b]pyridine
CID 156702024
1H-pyrrolo[3,2-b]pyridine-2-sulfinic acid
CID 172829313

Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrrolo[3,2-b]pyridin-2-yl)butanenitrile?
The IUPAC name of 4-(1H-pyrrolo[3,2-b]pyridin-2-yl)butanenitrile (CID 16757321) is 4-(1H-pyrrolo[3,2-b]pyridin-2-yl)butanenitrile.
What is the SMILES notation for 4-(1H-pyrrolo[3,2-b]pyridin-2-yl)butanenitrile?
The canonical SMILES for 4-(1H-pyrrolo[3,2-b]pyridin-2-yl)butanenitrile is N#CCCCc1cc2ncccc2[nH]1.
What is the InChIKey of 4-(1H-pyrrolo[3,2-b]pyridin-2-yl)butanenitrile?
The InChIKey is ZVIYSYKBMLKFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c12-6-2-1-4-9-8-11-10(14-9)5-3-7-13-11/h3,5,7-8,14H,1-2,4H2.
What are the key properties of 4-(1H-pyrrolo[3,2-b]pyridin-2-yl)butanenitrile?
4-(1H-pyrrolo[3,2-b]pyridin-2-yl)butanenitrile has a molecular weight of 185.23 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrrolo[3,2-b]pyridin-2-yl)butanenitrile is sourced from PubChem (CID 16757321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).