2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile

C14H11BrN2O — CID 107111225

IUPAC2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Oc1cc(N)ccc1Br
InChIInChI=1S/C14H11BrN2O/c1-9-3-2-4-10(8-16)14(9)18-13-7-11(17)5-6-12(13)15/h2-7H,17H2,1H3
InChIKeyIMFRIIZNKSSKNL-UHFFFAOYSA-N
MW303.16 g/mol
LogP4.00
Rot. Bonds2

About 2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile

2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile (PubChem CID 107111225) has the molecular formula C14H11BrN2O and a molecular weight of 303.16 g/mol. Its IUPAC name is 2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile
PubChem CID107111225
Molecular FormulaC14H11BrN2O
Molecular Weight303.16 g/mol
Exact Mass302.01
IUPAC Name2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Oc1cc(N)ccc1Br
InChIInChI=1S/C14H11BrN2O/c1-9-3-2-4-10(8-16)14(9)18-13-7-11(17)5-6-12(13)15/h2-7H,17H2,1H3
InChIKeyIMFRIIZNKSSKNL-UHFFFAOYSA-N
XLogP4.00
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile
CID 107111227
2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile
CID 107111202
2-(2-amino-4-cyanophenoxy)-3-methylbenzonitrile
CID 107111200
2-(4-amino-3-methylphenoxy)-3-methylbenzonitrile
CID 107111192
3-(5-amino-2-bromophenoxy)pyridine-4-carbonitrile
CID 103011480
4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile
CID 103011501
2-(2-fluorophenoxy)-3-methylbenzonitrile
CID 107107441
2-(5-amino-2-bromophenoxy)-6-methylpyrimidine-4-carbonitrile
CID 107552173
2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile
CID 114905355
3-methyl-2-(2-propoxyphenoxy)benzonitrile
CID 107107419
2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile
CID 107107540
2-[2-(2-hydroxyethyl)phenoxy]-3-methylbenzonitrile
CID 107712408

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile?
The IUPAC name of 2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile (CID 107111225) is 2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile.
What is the SMILES notation for 2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile?
The canonical SMILES for 2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile is Cc1cccc(C#N)c1Oc1cc(N)ccc1Br.
What is the InChIKey of 2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile?
The InChIKey is IMFRIIZNKSSKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O/c1-9-3-2-4-10(8-16)14(9)18-13-7-11(17)5-6-12(13)15/h2-7H,17H2,1H3.
What are the key properties of 2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile?
2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile has a molecular weight of 303.16 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile is sourced from PubChem (CID 107111225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).