2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile

C10H8BrNO3 — CID 43436579

IUPAC2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile
SMILESN#CC(O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C10H8BrNO3/c11-7-3-6(8(13)5-12)4-9-10(7)15-2-1-14-9/h3-4,8,13H,1-2H2
InChIKeyXAZRQATXUYMVPN-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.78
Rot. Bonds1

About 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile

2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile (PubChem CID 43436579) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile
PubChem CID43436579
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile
SMILESN#CC(O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C10H8BrNO3/c11-7-3-6(8(13)5-12)4-9-10(7)15-2-1-14-9/h3-4,8,13H,1-2H2
InChIKeyXAZRQATXUYMVPN-UHFFFAOYSA-N
XLogP1.78
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79131559
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-ynylamino)acetonitrile
CID 62355085
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(butan-2-ylamino)acetonitrile
CID 54908138
sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate
CID 103573910
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyclopentylethanol
CID 65149646
2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol
CID 79138755
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol
CID 106651073
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanol
CID 63900331
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile
CID 43144025
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol
CID 106651072

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile?
The IUPAC name of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile (CID 43436579) is 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile.
What is the SMILES notation for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile?
The canonical SMILES for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile is N#CC(O)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile?
The InChIKey is XAZRQATXUYMVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c11-7-3-6(8(13)5-12)4-9-10(7)15-2-1-14-9/h3-4,8,13H,1-2H2.
What are the key properties of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile?
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile has a molecular weight of 270.08 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile is sourced from PubChem (CID 43436579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).