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

C14H8IN3 — CID 132516674

IUPAC2-(3-iodopyrrolo[2,3-b]pyridin-1-yl)benzonitrile
SMILESN#Cc1ccccc1-n1cc(I)c2cccnc21
InChIInChI=1S/C14H8IN3/c15-12-9-18(14-11(12)5-3-7-17-14)13-6-2-1-4-10(13)8-16/h1-7,9H
InChIKeyRVKHMIUAVWRATM-UHFFFAOYSA-N
MW345.14 g/mol
LogP3.50
Rot. Bonds1

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

2-(3-iodopyrrolo[2,3-b]pyridin-1-yl)benzonitrile (PubChem CID 132516674) has the molecular formula C14H8IN3 and a molecular weight of 345.14 g/mol. Its IUPAC name is 2-(3-iodopyrrolo[2,3-b]pyridin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(3-iodopyrrolo[2,3-b]pyridin-1-yl)benzonitrile
PubChem CID132516674
Molecular FormulaC14H8IN3
Molecular Weight345.14 g/mol
Exact Mass344.98
IUPAC Name2-(3-iodopyrrolo[2,3-b]pyridin-1-yl)benzonitrile
SMILESN#Cc1ccccc1-n1cc(I)c2cccnc21
InChIInChI=1S/C14H8IN3/c15-12-9-18(14-11(12)5-3-7-17-14)13-6-2-1-4-10(13)8-16/h1-7,9H
InChIKeyRVKHMIUAVWRATM-UHFFFAOYSA-N
XLogP3.50
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-iodopyrrolo[2,3-b]pyridin-1-yl)benzonitrile?
The IUPAC name of 2-(3-iodopyrrolo[2,3-b]pyridin-1-yl)benzonitrile (CID 132516674) is 2-(3-iodopyrrolo[2,3-b]pyridin-1-yl)benzonitrile.
What is the SMILES notation for 2-(3-iodopyrrolo[2,3-b]pyridin-1-yl)benzonitrile?
The canonical SMILES for 2-(3-iodopyrrolo[2,3-b]pyridin-1-yl)benzonitrile is N#Cc1ccccc1-n1cc(I)c2cccnc21.
What is the InChIKey of 2-(3-iodopyrrolo[2,3-b]pyridin-1-yl)benzonitrile?
The InChIKey is RVKHMIUAVWRATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8IN3/c15-12-9-18(14-11(12)5-3-7-17-14)13-6-2-1-4-10(13)8-16/h1-7,9H.
What are the key properties of 2-(3-iodopyrrolo[2,3-b]pyridin-1-yl)benzonitrile?
2-(3-iodopyrrolo[2,3-b]pyridin-1-yl)benzonitrile has a molecular weight of 345.14 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodopyrrolo[2,3-b]pyridin-1-yl)benzonitrile is sourced from PubChem (CID 132516674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).