4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile

C10H11ClN2O3 — CID 171901068

IUPAC4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile
SMILESCOc1ncc(C(O)C(O)CC#N)cc1Cl
InChIInChI=1S/C10H11ClN2O3/c1-16-10-7(11)4-6(5-13-10)9(15)8(14)2-3-12/h4-5,8-9,14-15H,2H2,1H3
InChIKeyXWQVUCQSJRYXRA-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.05
Rot. Bonds4

About 4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile

4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile (PubChem CID 171901068) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is 4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile
PubChem CID171901068
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC Name4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile
SMILESCOc1ncc(C(O)C(O)CC#N)cc1Cl
InChIInChI=1S/C10H11ClN2O3/c1-16-10-7(11)4-6(5-13-10)9(15)8(14)2-3-12/h4-5,8-9,14-15H,2H2,1H3
InChIKeyXWQVUCQSJRYXRA-UHFFFAOYSA-N
XLogP1.05
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900712
4-(6-chloro-5-methyl-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900665
4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile
CID 171900790
4-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxybutanenitrile
CID 171901346
3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile
CID 171900762
(2R)-2-amino-2-(5-chloro-6-methoxy-3-pyridinyl)ethanol
CID 131056244
2-amino-2-(5-chloro-6-methoxy-3-pyridinyl)ethanol
CID 83881341
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
CID 171901859
2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
CID 171900994
4-(3,5-dichloro-4-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900710
5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171900618
4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171902022

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile (CID 171901068) is 4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile is COc1ncc(C(O)C(O)CC#N)cc1Cl.
What is the InChIKey of 4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile?
The InChIKey is XWQVUCQSJRYXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3/c1-16-10-7(11)4-6(5-13-10)9(15)8(14)2-3-12/h4-5,8-9,14-15H,2H2,1H3.
What are the key properties of 4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile?
4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile has a molecular weight of 242.66 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).