ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate

C13H16BrNO4 — CID 10592499

IUPACethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate
SMILESCCOC(=O)CNc1cccc(Br)c1C(=O)OCC
InChIInChI=1S/C13H16BrNO4/c1-3-18-11(16)8-15-10-7-5-6-9(14)12(10)13(17)19-4-2/h5-7,15H,3-4,8H2,1-2H3
InChIKeyTWJVZEXJAYWYRZ-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.60
Rot. Bonds6

About ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate

ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate (PubChem CID 10592499) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate
PubChem CID10592499
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Nameethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate
SMILESCCOC(=O)CNc1cccc(Br)c1C(=O)OCC
InChIInChI=1S/C13H16BrNO4/c1-3-18-11(16)8-15-10-7-5-6-9(14)12(10)13(17)19-4-2/h5-7,15H,3-4,8H2,1-2H3
InChIKeyTWJVZEXJAYWYRZ-UHFFFAOYSA-N
XLogP2.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2-ethoxy-2-oxoethyl)amino]-6-methylbenzoate
CID 10706801
ethyl 2-bromo-6-hydrazinylbenzoate
CID 131011841
ethyl 2-(3-bromo-2-cyanoanilino)acetate
CID 114880656
ethyl 2-(2-ethylanilino)acetate
CID 28583397
ethyl 2-(2,5-dibromoanilino)acetate
CID 61467112
ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate
CID 114882477
ethyl 2-(5-bromo-2-methylanilino)acetate
CID 43806067
ethyl 3-(3-bromo-2-methylanilino)butanoate
CID 107633896
ethyl 2-(2-bromo-6-nitroanilino)acetate
CID 176550415
ethyl 2-[(2-cyano-1H-indol-4-yl)amino]acetate
CID 14368914
ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate
CID 107640763
methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate
CID 134648175

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate?
The IUPAC name of ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate (CID 10592499) is ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate.
What is the SMILES notation for ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate?
The canonical SMILES for ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate is CCOC(=O)CNc1cccc(Br)c1C(=O)OCC.
What is the InChIKey of ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate?
The InChIKey is TWJVZEXJAYWYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-3-18-11(16)8-15-10-7-5-6-9(14)12(10)13(17)19-4-2/h5-7,15H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate?
ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate has a molecular weight of 330.18 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate is sourced from PubChem (CID 10592499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).