3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile

C9H8BrNO3 — CID 171871320

IUPAC3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1ccc(O)c(Br)c1
InChIInChI=1S/C9H8BrNO3/c10-6-3-5(1-2-7(6)12)9(14)8(13)4-11/h1-3,8-9,12-14H
InChIKeySGJPBZUYMQLQOB-UHFFFAOYSA-N
MW258.07 g/mol
LogP1.07
Rot. Bonds2

About 3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile

3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171871320) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile
PubChem CID171871320
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1ccc(O)c(Br)c1
InChIInChI=1S/C9H8BrNO3/c10-6-3-5(1-2-7(6)12)9(14)8(13)4-11/h1-3,8-9,12-14H
InChIKeySGJPBZUYMQLQOB-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-(3-hydroxy-4-methoxyphenyl)propanenitrile
CID 171870100
2,3-dihydroxy-3-(3-hydroxyphenyl)propanenitrile
CID 171869668
2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile
CID 171870416
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
2-bromo-4-[hydroxy(methoxy)methyl]phenol
CID 139576076
2-bromo-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol
CID 83952334
2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540214
4-[(1R)-1-aminoethyl]-2-bromophenol
CID 78938003
3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871540
3-(3-bromo-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile
CID 44575014
3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171869831
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2-bromophenol;hydrochloride
CID 171262231

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile (CID 171871320) is 3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1ccc(O)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is SGJPBZUYMQLQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c10-6-3-5(1-2-7(6)12)9(14)8(13)4-11/h1-3,8-9,12-14H.
What are the key properties of 3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile?
3-(3-bromo-4-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-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171871320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).