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

C10H8BrNO3 — CID 171871457

IUPAC3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cccc(C=O)c1Br
InChIInChI=1S/C10H8BrNO3/c11-9-6(5-13)2-1-3-7(9)10(15)8(14)4-12/h1-3,5,8,10,14-15H
InChIKeyRYVFEWYOCIRDON-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.18
Rot. Bonds3

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

3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171871457) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile
PubChem CID171871457
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cccc(C=O)c1Br
InChIInChI=1S/C10H8BrNO3/c11-9-6(5-13)2-1-3-7(9)10(15)8(14)4-12/h1-3,5,8,10,14-15H
InChIKeyRYVFEWYOCIRDON-UHFFFAOYSA-N
XLogP1.18
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871540
3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171871303
2,3-dihydroxy-3-[2-(hydroxyiminomethyl)phenyl]propanenitrile
CID 171870342
2,3-dihydroxy-3-(2-hydroxyphenyl)propanenitrile
CID 171869667
3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870516
3-(3-formylphenyl)-2,3-dihydroxypropanenitrile
CID 171869851
3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871121
4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171900834
2,3-dihydroxy-3-(2-iodophenyl)propanenitrile
CID 171871505
3-(6-formyl-2-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171870013
4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900878
2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid
CID 171870534

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile (CID 171871457) is 3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1cccc(C=O)c1Br.
What is the InChIKey of 3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is RYVFEWYOCIRDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c11-9-6(5-13)2-1-3-7(9)10(15)8(14)4-12/h1-3,5,8,10,14-15H.
What are the key properties of 3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile?
3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 270.08 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171871457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).