[2-(ethylamino)-2-oxoethyl] 3-bromobenzoate

C11H12BrNO3 — CID 2398852

IUPAC[2-(ethylamino)-2-oxoethyl] 3-bromobenzoate
SMILESCCNC(=O)COC(=O)c1cccc(Br)c1
InChIInChI=1S/C11H12BrNO3/c1-2-13-10(14)7-16-11(15)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyVTAWTFIPBVAMDC-UHFFFAOYSA-N
MW286.12 g/mol
LogP1.74
Rot. Bonds4

About [2-(ethylamino)-2-oxoethyl] 3-bromobenzoate

[2-(ethylamino)-2-oxoethyl] 3-bromobenzoate (PubChem CID 2398852) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is [2-(ethylamino)-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-(ethylamino)-2-oxoethyl] 3-bromobenzoate
PubChem CID2398852
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name[2-(ethylamino)-2-oxoethyl] 3-bromobenzoate
SMILESCCNC(=O)COC(=O)c1cccc(Br)c1
InChIInChI=1S/C11H12BrNO3/c1-2-13-10(14)7-16-11(15)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyVTAWTFIPBVAMDC-UHFFFAOYSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-(ethylamino)-2-oxoethyl] 3-bromobenzoate (CID 2398852) is [2-(ethylamino)-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-(ethylamino)-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-(ethylamino)-2-oxoethyl] 3-bromobenzoate is CCNC(=O)COC(=O)c1cccc(Br)c1.
What is the InChIKey of [2-(ethylamino)-2-oxoethyl] 3-bromobenzoate?
The InChIKey is VTAWTFIPBVAMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-2-13-10(14)7-16-11(15)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3,(H,13,14).
What are the key properties of [2-(ethylamino)-2-oxoethyl] 3-bromobenzoate?
[2-(ethylamino)-2-oxoethyl] 3-bromobenzoate has a molecular weight of 286.12 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-2-oxoethyl] 3-bromobenzoate is sourced from PubChem (CID 2398852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).