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

C10H8ClN3O2 — CID 171871361

IUPAC3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1c[nH]c2nccc(Cl)c12
InChIInChI=1S/C10H8ClN3O2/c11-6-1-2-13-10-8(6)5(4-14-10)9(16)7(15)3-12/h1-2,4,7,9,15-16H,(H,13,14)
InChIKeyGHOTVJINPMPOKD-UHFFFAOYSA-N
MW237.65 g/mol
LogP1.13
Rot. Bonds2

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

3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropanenitrile (PubChem CID 171871361) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropanenitrile
PubChem CID171871361
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1c[nH]c2nccc(Cl)c12
InChIInChI=1S/C10H8ClN3O2/c11-6-1-2-13-10-8(6)5(4-14-10)9(16)7(15)3-12/h1-2,4,7,9,15-16H,(H,13,14)
InChIKeyGHOTVJINPMPOKD-UHFFFAOYSA-N
XLogP1.13
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol
CID 171880596
benzyl N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropyl]carbamate
CID 171857053
3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171869707
2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid
CID 115512759
4-chloro-3-(2-methyl-1-pyridin-3-ylpropyl)-1H-pyrrolo[2,3-b]pyridine
CID 143475544
3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropan-1-amine
CID 46178745
3-(2-fluoro-3-formyl-4-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171871356
1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 115512659
3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanenitrile
CID 171869996
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclopropylmethanone
CID 115512742
3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile
CID 171869930
4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;7-hydroxypyrrolo[2,3-b]pyridine-3-carbonitrile
CID 161181919

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropanenitrile (CID 171871361) is 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1c[nH]c2nccc(Cl)c12.
What is the InChIKey of 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropanenitrile?
The InChIKey is GHOTVJINPMPOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c11-6-1-2-13-10-8(6)5(4-14-10)9(16)7(15)3-12/h1-2,4,7,9,15-16H,(H,13,14).
What are the key properties of 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropanenitrile?
3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropanenitrile has a molecular weight of 237.65 g/mol, XLogP of 1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171871361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).