2-[(3-bromo-2-hydroxypropyl)-(cyanomethyl)amino]acetonitrile

C7H10BrN3O — CID 112561183

IUPAC2-[(3-bromo-2-hydroxypropyl)-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)CC(O)CBr
InChIInChI=1S/C7H10BrN3O/c8-5-7(12)6-11(3-1-9)4-2-10/h7,12H,3-6H2
InChIKeyLBXLLDUTKFTAEO-UHFFFAOYSA-N
MW232.08 g/mol
LogP0.09
Rot. Bonds5

About 2-[(3-bromo-2-hydroxypropyl)-(cyanomethyl)amino]acetonitrile

2-[(3-bromo-2-hydroxypropyl)-(cyanomethyl)amino]acetonitrile (PubChem CID 112561183) has the molecular formula C7H10BrN3O and a molecular weight of 232.08 g/mol. Its IUPAC name is 2-[(3-bromo-2-hydroxypropyl)-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(3-bromo-2-hydroxypropyl)-(cyanomethyl)amino]acetonitrile
PubChem CID112561183
Molecular FormulaC7H10BrN3O
Molecular Weight232.08 g/mol
Exact Mass231.00
IUPAC Name2-[(3-bromo-2-hydroxypropyl)-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)CC(O)CBr
InChIInChI=1S/C7H10BrN3O/c8-5-7(12)6-11(3-1-9)4-2-10/h7,12H,3-6H2
InChIKeyLBXLLDUTKFTAEO-UHFFFAOYSA-N
XLogP0.09
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-hydroxypropyl)-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[(3-bromo-2-hydroxypropyl)-(cyanomethyl)amino]acetonitrile (CID 112561183) is 2-[(3-bromo-2-hydroxypropyl)-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[(3-bromo-2-hydroxypropyl)-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[(3-bromo-2-hydroxypropyl)-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)CC(O)CBr.
What is the InChIKey of 2-[(3-bromo-2-hydroxypropyl)-(cyanomethyl)amino]acetonitrile?
The InChIKey is LBXLLDUTKFTAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O/c8-5-7(12)6-11(3-1-9)4-2-10/h7,12H,3-6H2.
What are the key properties of 2-[(3-bromo-2-hydroxypropyl)-(cyanomethyl)amino]acetonitrile?
2-[(3-bromo-2-hydroxypropyl)-(cyanomethyl)amino]acetonitrile has a molecular weight of 232.08 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-hydroxypropyl)-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 112561183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).