2-bromo-5-(oxan-4-ylamino)benzonitrile

C12H13BrN2O — CID 162343078

IUPAC2-bromo-5-(oxan-4-ylamino)benzonitrile
SMILESN#Cc1cc(NC2CCOCC2)ccc1Br
InChIInChI=1S/C12H13BrN2O/c13-12-2-1-11(7-9(12)8-14)15-10-3-5-16-6-4-10/h1-2,7,10,15H,3-6H2
InChIKeyIIPFWYRAJOWRHH-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.91
Rot. Bonds2

About 2-bromo-5-(oxan-4-ylamino)benzonitrile

2-bromo-5-(oxan-4-ylamino)benzonitrile (PubChem CID 162343078) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-bromo-5-(oxan-4-ylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-5-(oxan-4-ylamino)benzonitrile
PubChem CID162343078
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-bromo-5-(oxan-4-ylamino)benzonitrile
SMILESN#Cc1cc(NC2CCOCC2)ccc1Br
InChIInChI=1S/C12H13BrN2O/c13-12-2-1-11(7-9(12)8-14)15-10-3-5-16-6-4-10/h1-2,7,10,15H,3-6H2
InChIKeyIIPFWYRAJOWRHH-UHFFFAOYSA-N
XLogP2.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(oxan-4-ylamino)benzonitrile?
The IUPAC name of 2-bromo-5-(oxan-4-ylamino)benzonitrile (CID 162343078) is 2-bromo-5-(oxan-4-ylamino)benzonitrile.
What is the SMILES notation for 2-bromo-5-(oxan-4-ylamino)benzonitrile?
The canonical SMILES for 2-bromo-5-(oxan-4-ylamino)benzonitrile is N#Cc1cc(NC2CCOCC2)ccc1Br.
What is the InChIKey of 2-bromo-5-(oxan-4-ylamino)benzonitrile?
The InChIKey is IIPFWYRAJOWRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-12-2-1-11(7-9(12)8-14)15-10-3-5-16-6-4-10/h1-2,7,10,15H,3-6H2.
What are the key properties of 2-bromo-5-(oxan-4-ylamino)benzonitrile?
2-bromo-5-(oxan-4-ylamino)benzonitrile has a molecular weight of 281.15 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(oxan-4-ylamino)benzonitrile is sourced from PubChem (CID 162343078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).