ethyl 2-[(4-amino-2-bromophenyl)diazenyl]propanoate

C11H14BrN3O2 — CID 123801332

IUPACethyl 2-[(4-amino-2-bromophenyl)diazenyl]propanoate
SMILESCCOC(=O)C(C)/N=N/c1ccc(N)cc1Br
InChIInChI=1S/C11H14BrN3O2/c1-3-17-11(16)7(2)14-15-10-5-4-8(13)6-9(10)12/h4-7H,3,13H2,1-2H3/b15-14+
InChIKeyKKSMLBAMGDKBKB-CCEZHUSRSA-N
MW300.16 g/mol
LogP3.07
Rot. Bonds4

About ethyl 2-[(4-amino-2-bromophenyl)diazenyl]propanoate

ethyl 2-[(4-amino-2-bromophenyl)diazenyl]propanoate (PubChem CID 123801332) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is ethyl 2-[(4-amino-2-bromophenyl)diazenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-2-bromophenyl)diazenyl]propanoate
PubChem CID123801332
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Nameethyl 2-[(4-amino-2-bromophenyl)diazenyl]propanoate
SMILESCCOC(=O)C(C)/N=N/c1ccc(N)cc1Br
InChIInChI=1S/C11H14BrN3O2/c1-3-17-11(16)7(2)14-15-10-5-4-8(13)6-9(10)12/h4-7H,3,13H2,1-2H3/b15-14+
InChIKeyKKSMLBAMGDKBKB-CCEZHUSRSA-N
XLogP3.07
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-2-bromophenyl)diazenyl]propanoate?
The IUPAC name of ethyl 2-[(4-amino-2-bromophenyl)diazenyl]propanoate (CID 123801332) is ethyl 2-[(4-amino-2-bromophenyl)diazenyl]propanoate.
What is the SMILES notation for ethyl 2-[(4-amino-2-bromophenyl)diazenyl]propanoate?
The canonical SMILES for ethyl 2-[(4-amino-2-bromophenyl)diazenyl]propanoate is CCOC(=O)C(C)/N=N/c1ccc(N)cc1Br.
What is the InChIKey of ethyl 2-[(4-amino-2-bromophenyl)diazenyl]propanoate?
The InChIKey is KKSMLBAMGDKBKB-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c1-3-17-11(16)7(2)14-15-10-5-4-8(13)6-9(10)12/h4-7H,3,13H2,1-2H3/b15-14+.
What are the key properties of ethyl 2-[(4-amino-2-bromophenyl)diazenyl]propanoate?
ethyl 2-[(4-amino-2-bromophenyl)diazenyl]propanoate has a molecular weight of 300.16 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-2-bromophenyl)diazenyl]propanoate is sourced from PubChem (CID 123801332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).