4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;7-hydroxypyrrolo[2,3-b]pyridine-3-carbonitrile

C16H9ClN6O — CID 161181919

IUPAC4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;7-hydroxypyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESN#Cc1c[nH]c2nccc(Cl)c12.N#Cc1cnc2n(O)cccc1-2
InChIInChI=1S/C8H4ClN3.C8H5N3O/c9-6-1-2-11-8-7(6)5(3-10)4-12-8;9-4-6-5-10-8-7(6)2-1-3-11(8)12/h1-2,4H,(H,11,12);1-3,5,12H
InChIKeyRKMRDOBLEZYGLC-UHFFFAOYSA-N
MW336.74 g/mol
LogP3.18
Rot. Bonds

About 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;7-hydroxypyrrolo[2,3-b]pyridine-3-carbonitrile

4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;7-hydroxypyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 161181919) has the molecular formula C16H9ClN6O and a molecular weight of 336.74 g/mol. Its IUPAC name is 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;7-hydroxypyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;7-hydroxypyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID161181919
Molecular FormulaC16H9ClN6O
Molecular Weight336.74 g/mol
Exact Mass336.05
IUPAC Name4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;7-hydroxypyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESN#Cc1c[nH]c2nccc(Cl)c12.N#Cc1cnc2n(O)cccc1-2
InChIInChI=1S/C8H4ClN3.C8H5N3O/c9-6-1-2-11-8-7(6)5(3-10)4-12-8;9-4-6-5-10-8-7(6)2-1-3-11(8)12/h1-2,4H,(H,11,12);1-3,5,12H
InChIKeyRKMRDOBLEZYGLC-UHFFFAOYSA-N
XLogP3.18
TPSA114.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;7-hydroxypyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;7-hydroxypyrrolo[2,3-b]pyridine-3-carbonitrile (CID 161181919) is 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;7-hydroxypyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;7-hydroxypyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;7-hydroxypyrrolo[2,3-b]pyridine-3-carbonitrile is N#Cc1c[nH]c2nccc(Cl)c12.N#Cc1cnc2n(O)cccc1-2.
What is the InChIKey of 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;7-hydroxypyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is RKMRDOBLEZYGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3.C8H5N3O/c9-6-1-2-11-8-7(6)5(3-10)4-12-8;9-4-6-5-10-8-7(6)2-1-3-11(8)12/h1-2,4H,(H,11,12);1-3,5,12H.
What are the key properties of 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;7-hydroxypyrrolo[2,3-b]pyridine-3-carbonitrile?
4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;7-hydroxypyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 336.74 g/mol, XLogP of 3.18, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;7-hydroxypyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 161181919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).