ethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate

C12H11BrN2O3 — CID 122508467

IUPACethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C12H11BrN2O3/c1-2-18-12(17)10(7-14)15-11(16)8-4-3-5-9(13)6-8/h3-6,10H,2H2,1H3,(H,15,16)
InChIKeyPGYOXLBNWOHJJG-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.63
Rot. Bonds4

About ethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate

ethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate (PubChem CID 122508467) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is ethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate
PubChem CID122508467
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Nameethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C12H11BrN2O3/c1-2-18-12(17)10(7-14)15-11(16)8-4-3-5-9(13)6-8/h3-6,10H,2H2,1H3,(H,15,16)
InChIKeyPGYOXLBNWOHJJG-UHFFFAOYSA-N
XLogP1.63
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-cyano-2-[(2,6-difluorobenzoyl)amino]acetate
CID 124560460
3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide
CID 86160996
3-bromo-N-(1-ethoxybutyl)benzamide
CID 118119439
methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate
CID 124528474
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434
3-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 51196385
3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992878
3-bromo-N-[cyano(furan-2-yl)methyl]benzamide
CID 82124792
ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate
CID 7375400
3-bromo-N-(3,3-dimethylbutan-2-yl)benzamide
CID 3434311
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide
CID 2526949
methyl (2R)-2-[(3-bromobenzoyl)amino]-2-phenylacetate
CID 40541065

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate?
The IUPAC name of ethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate (CID 122508467) is ethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate.
What is the SMILES notation for ethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate?
The canonical SMILES for ethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate is CCOC(=O)C(C#N)NC(=O)c1cccc(Br)c1.
What is the InChIKey of ethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate?
The InChIKey is PGYOXLBNWOHJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-2-18-12(17)10(7-14)15-11(16)8-4-3-5-9(13)6-8/h3-6,10H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate?
ethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate has a molecular weight of 311.14 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate is sourced from PubChem (CID 122508467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).