ethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate

C13H9Br2N3O2 — CID 168542330

IUPACethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate
SMILESCCOC(=O)c1cc(Br)cc(Br)c1NC=C(C#N)C#N
InChIInChI=1S/C13H9Br2N3O2/c1-2-20-13(19)10-3-9(14)4-11(15)12(10)18-7-8(5-16)6-17/h3-4,7,18H,2H2,1H3
InChIKeyOYERSFQFKZWNMM-UHFFFAOYSA-N
MW399.04 g/mol
LogP3.73
Rot. Bonds4

About ethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate

ethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate (PubChem CID 168542330) has the molecular formula C13H9Br2N3O2 and a molecular weight of 399.04 g/mol. Its IUPAC name is ethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate.

Molecular Properties

Compound Nameethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate
PubChem CID168542330
Molecular FormulaC13H9Br2N3O2
Molecular Weight399.04 g/mol
Exact Mass396.91
IUPAC Nameethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate
SMILESCCOC(=O)c1cc(Br)cc(Br)c1NC=C(C#N)C#N
InChIInChI=1S/C13H9Br2N3O2/c1-2-20-13(19)10-3-9(14)4-11(15)12(10)18-7-8(5-16)6-17/h3-4,7,18H,2H2,1H3
InChIKeyOYERSFQFKZWNMM-UHFFFAOYSA-N
XLogP3.73
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.04
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate
CID 1268774
ethyl 2,3,5-tribromobenzoate
CID 112694304
diethyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139811983
ethyl 5-bromo-3-cyano-2-formylbenzoate
CID 121227749
ethyl (2Z)-2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate
CID 5430384
ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate
CID 998932
2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168511705
ethyl 2,5-dibromo-3-sulfamoylbenzoate
CID 114375929
2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile
CID 168544166
2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168544135
methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536
ethyl 3,5-dibromo-2-(difluoromethoxy)benzoate
CID 134632750

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate?
The IUPAC name of ethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate (CID 168542330) is ethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate.
What is the SMILES notation for ethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate?
The canonical SMILES for ethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate is CCOC(=O)c1cc(Br)cc(Br)c1NC=C(C#N)C#N.
What is the InChIKey of ethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate?
The InChIKey is OYERSFQFKZWNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2N3O2/c1-2-20-13(19)10-3-9(14)4-11(15)12(10)18-7-8(5-16)6-17/h3-4,7,18H,2H2,1H3.
What are the key properties of ethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate?
ethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate has a molecular weight of 399.04 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate is sourced from PubChem (CID 168542330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).