4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile

C9H9BrN2O2 — CID 171902022

IUPAC4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cncc(Br)c1
InChIInChI=1S/C9H9BrN2O2/c10-7-3-6(4-12-5-7)9(14)8(13)1-2-11/h3-5,8-9,13-14H,1H2
InChIKeyKYEYZNSKSHHTLQ-UHFFFAOYSA-N
MW257.09 g/mol
LogP1.15
Rot. Bonds3

About 4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile

4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile (PubChem CID 171902022) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is 4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile
PubChem CID171902022
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cncc(Br)c1
InChIInChI=1S/C9H9BrN2O2/c10-7-3-6(4-12-5-7)9(14)8(13)1-2-11/h3-5,8-9,13-14H,1H2
InChIKeyKYEYZNSKSHHTLQ-UHFFFAOYSA-N
XLogP1.15
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171900618
5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carboxylic acid
CID 171901054
(3S)-3-amino-3-(5-bromo-3-pyridinyl)propanenitrile;hydrochloride
CID 171259817
5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carbohydrazide
CID 171901473
4-azido-1-(5-bromo-3-pyridinyl)butane-1,2-diol
CID 171880522
N-[3-(5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]acetamide
CID 170831115
4-(3,5-dichloro-4-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900710
4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900712
4-(6-chloro-5-methyl-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900665
(1S)-1-(5-bromo-3-pyridinyl)ethanol
CID 68671332
4-(2,5-dibromophenyl)-3,4-dihydroxybutanenitrile
CID 171902047
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile (CID 171902022) is 4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1cncc(Br)c1.
What is the InChIKey of 4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile?
The InChIKey is KYEYZNSKSHHTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c10-7-3-6(4-12-5-7)9(14)8(13)1-2-11/h3-5,8-9,13-14H,1H2.
What are the key properties of 4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile?
4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile has a molecular weight of 257.09 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171902022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).