methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate

C13H13BrN2O4 — CID 82796975

IUPACmethyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate
SMILESCOC(=O)CN(CC(=O)OC)c1ccc(C#N)cc1Br
InChIInChI=1S/C13H13BrN2O4/c1-19-12(17)7-16(8-13(18)20-2)11-4-3-9(6-15)5-10(11)14/h3-5H,7-8H2,1-2H3
InChIKeyQPNKFDJWXBMASD-UHFFFAOYSA-N
MW341.16 g/mol
LogP1.47
Rot. Bonds5

About methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate

methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate (PubChem CID 82796975) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate
PubChem CID82796975
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC Namemethyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate
SMILESCOC(=O)CN(CC(=O)OC)c1ccc(C#N)cc1Br
InChIInChI=1S/C13H13BrN2O4/c1-19-12(17)7-16(8-13(18)20-2)11-4-3-9(6-15)5-10(11)14/h3-5H,7-8H2,1-2H3
InChIKeyQPNKFDJWXBMASD-UHFFFAOYSA-N
XLogP1.47
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate
CID 82801369
methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate
CID 82797207
ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate
CID 82798516
2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide
CID 82797275
2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide
CID 82798023
methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate
CID 63092627
methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate
CID 80704406
methyl 2-(2-cyano-5-methoxy-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 81296575
methyl 2-(N-amino-3-cyanoanilino)acetate
CID 54460083
methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate
CID 62006510
methyl 2-(3-cyano-N-propylanilino)acetate
CID 102815922
3-bromo-4-[ethyl(methyl)amino]benzonitrile
CID 82797491

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate?
The IUPAC name of methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate (CID 82796975) is methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate.
What is the SMILES notation for methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate?
The canonical SMILES for methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate is COC(=O)CN(CC(=O)OC)c1ccc(C#N)cc1Br.
What is the InChIKey of methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate?
The InChIKey is QPNKFDJWXBMASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4/c1-19-12(17)7-16(8-13(18)20-2)11-4-3-9(6-15)5-10(11)14/h3-5H,7-8H2,1-2H3.
What are the key properties of methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate?
methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate has a molecular weight of 341.16 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate is sourced from PubChem (CID 82796975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).