5-(3-amino-5-bromophenoxy)pentanenitrile

C11H13BrN2O — CID 103588013

IUPAC5-(3-amino-5-bromophenoxy)pentanenitrile
SMILESN#CCCCCOc1cc(N)cc(Br)c1
InChIInChI=1S/C11H13BrN2O/c12-9-6-10(14)8-11(7-9)15-5-3-1-2-4-13/h6-8H,1-3,5,14H2
InChIKeyLMNXLPCEVGLZQM-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.10
Rot. Bonds5

About 5-(3-amino-5-bromophenoxy)pentanenitrile

5-(3-amino-5-bromophenoxy)pentanenitrile (PubChem CID 103588013) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 5-(3-amino-5-bromophenoxy)pentanenitrile.

Molecular Properties

Compound Name5-(3-amino-5-bromophenoxy)pentanenitrile
PubChem CID103588013
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name5-(3-amino-5-bromophenoxy)pentanenitrile
SMILESN#CCCCCOc1cc(N)cc(Br)c1
InChIInChI=1S/C11H13BrN2O/c12-9-6-10(14)8-11(7-9)15-5-3-1-2-4-13/h6-8H,1-3,5,14H2
InChIKeyLMNXLPCEVGLZQM-UHFFFAOYSA-N
XLogP3.10
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-5-bromophenoxy)pentanenitrile?
The IUPAC name of 5-(3-amino-5-bromophenoxy)pentanenitrile (CID 103588013) is 5-(3-amino-5-bromophenoxy)pentanenitrile.
What is the SMILES notation for 5-(3-amino-5-bromophenoxy)pentanenitrile?
The canonical SMILES for 5-(3-amino-5-bromophenoxy)pentanenitrile is N#CCCCCOc1cc(N)cc(Br)c1.
What is the InChIKey of 5-(3-amino-5-bromophenoxy)pentanenitrile?
The InChIKey is LMNXLPCEVGLZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c12-9-6-10(14)8-11(7-9)15-5-3-1-2-4-13/h6-8H,1-3,5,14H2.
What are the key properties of 5-(3-amino-5-bromophenoxy)pentanenitrile?
5-(3-amino-5-bromophenoxy)pentanenitrile has a molecular weight of 269.14 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-5-bromophenoxy)pentanenitrile is sourced from PubChem (CID 103588013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).