ethyl 2-(4-bromoanilino)-4-oxopentanoate

C13H16BrNO3 — CID 135001032

IUPACethyl 2-(4-bromoanilino)-4-oxopentanoate
SMILESCCOC(=O)C(CC(C)=O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3/c1-3-18-13(17)12(8-9(2)16)15-11-6-4-10(14)5-7-11/h4-7,12,15H,3,8H2,1-2H3
InChIKeyDUVSAVZRFNUXTM-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.77
Rot. Bonds6

About ethyl 2-(4-bromoanilino)-4-oxopentanoate

ethyl 2-(4-bromoanilino)-4-oxopentanoate (PubChem CID 135001032) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is ethyl 2-(4-bromoanilino)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromoanilino)-4-oxopentanoate
PubChem CID135001032
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Nameethyl 2-(4-bromoanilino)-4-oxopentanoate
SMILESCCOC(=O)C(CC(C)=O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3/c1-3-18-13(17)12(8-9(2)16)15-11-6-4-10(14)5-7-11/h4-7,12,15H,3,8H2,1-2H3
InChIKeyDUVSAVZRFNUXTM-UHFFFAOYSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromoanilino)-4-oxopentanoate?
The IUPAC name of ethyl 2-(4-bromoanilino)-4-oxopentanoate (CID 135001032) is ethyl 2-(4-bromoanilino)-4-oxopentanoate.
What is the SMILES notation for ethyl 2-(4-bromoanilino)-4-oxopentanoate?
The canonical SMILES for ethyl 2-(4-bromoanilino)-4-oxopentanoate is CCOC(=O)C(CC(C)=O)Nc1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromoanilino)-4-oxopentanoate?
The InChIKey is DUVSAVZRFNUXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-3-18-13(17)12(8-9(2)16)15-11-6-4-10(14)5-7-11/h4-7,12,15H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(4-bromoanilino)-4-oxopentanoate?
ethyl 2-(4-bromoanilino)-4-oxopentanoate has a molecular weight of 314.18 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromoanilino)-4-oxopentanoate is sourced from PubChem (CID 135001032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).