3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile

C9H8BrNO3 — CID 171871540

IUPAC3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cccc(O)c1Br
InChIInChI=1S/C9H8BrNO3/c10-8-5(2-1-3-6(8)12)9(14)7(13)4-11/h1-3,7,9,12-14H
InChIKeySODFHIAPDPPRHG-UHFFFAOYSA-N
MW258.07 g/mol
LogP1.07
Rot. Bonds2

About 3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile

3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171871540) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile
PubChem CID171871540
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cccc(O)c1Br
InChIInChI=1S/C9H8BrNO3/c10-8-5(2-1-3-6(8)12)9(14)7(13)4-11/h1-3,7,9,12-14H
InChIKeySODFHIAPDPPRHG-UHFFFAOYSA-N
XLogP1.07
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 51.07
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

2,3-dihydroxy-3-(2-hydroxyphenyl)propanenitrile
CID 171869667
3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile
CID 171871457
3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171871303
2-bromo-3-[(1R)-1-hydroxyethyl]phenol
CID 118486754
2,3-dihydroxy-3-(2-iodophenyl)propanenitrile
CID 171871505
3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile
CID 171869952
2-bromo-3-propan-2-ylphenol
CID 23114133
2,3-dihydroxy-3-(1H-indol-7-yl)propanenitrile
CID 171870401
3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171869831
3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871320
2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid
CID 171870534
3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid
CID 171870540

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile (CID 171871540) is 3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1cccc(O)c1Br.
What is the InChIKey of 3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is SODFHIAPDPPRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c10-8-5(2-1-3-6(8)12)9(14)7(13)4-11/h1-3,7,9,12-14H.
What are the key properties of 3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile?
3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 258.07 g/mol, XLogP of 1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171871540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).