ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate

C13H13BrN2O3 — CID 63118915

IUPACethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C13H13BrN2O3/c1-2-19-13(18)6-5-12(17)16-11-4-3-9(8-15)7-10(11)14/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyKEAYBJCABCMEHH-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.60
Rot. Bonds5

About ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate

ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate (PubChem CID 63118915) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate
PubChem CID63118915
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Nameethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C13H13BrN2O3/c1-2-19-13(18)6-5-12(17)16-11-4-3-9(8-15)7-10(11)14/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyKEAYBJCABCMEHH-UHFFFAOYSA-N
XLogP2.60
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 79200804
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N-(2-bromo-4-cyanophenyl)-2-cyanoacetamide
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ethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate
CID 79952676
ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate
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ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 33142715
ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate
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ethyl 2-(2-bromo-5-cyanophenyl)acetate
CID 134652096
2-(1-aminocyclohexyl)-N-(2-bromo-4-cyanophenyl)acetamide
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ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate
CID 107791389
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CID 106111666

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate (CID 63118915) is ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(C#N)cc1Br.
What is the InChIKey of ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate?
The InChIKey is KEAYBJCABCMEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-2-19-13(18)6-5-12(17)16-11-4-3-9(8-15)7-10(11)14/h3-4,7H,2,5-6H2,1H3,(H,16,17).
What are the key properties of ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate?
ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate has a molecular weight of 325.16 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate is sourced from PubChem (CID 63118915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).