[2-(3-bromoanilino)-2-oxoethyl] butanoate

C12H14BrNO3 — CID 2352053

IUPAC[2-(3-bromoanilino)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C12H14BrNO3/c1-2-4-12(16)17-8-11(15)14-10-6-3-5-9(13)7-10/h3,5-7H,2,4,8H2,1H3,(H,14,15)
InChIKeyRHQCWWUKFBDMOQ-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.73
Rot. Bonds5

About [2-(3-bromoanilino)-2-oxoethyl] butanoate

[2-(3-bromoanilino)-2-oxoethyl] butanoate (PubChem CID 2352053) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] butanoate
PubChem CID2352053
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C12H14BrNO3/c1-2-4-12(16)17-8-11(15)14-10-6-3-5-9(13)7-10/h3,5-7H,2,4,8H2,1H3,(H,14,15)
InChIKeyRHQCWWUKFBDMOQ-UHFFFAOYSA-N
XLogP2.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871124
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] butanoate
CID 7796929
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
propyl N-(3-bromophenyl)carbamate
CID 19165876
[2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 4803885
[2-(4-carbamoylanilino)-2-oxoethyl] butanoate
CID 2092457
N-(3-bromophenyl)heptanamide
CID 4596383
[2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2336027
[2-(3-acetylanilino)-2-oxoethyl] propanoate
CID 7851353
[2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723782
[2-(3-bromoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135510202
[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516602

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] butanoate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] butanoate (CID 2352053) is [2-(3-bromoanilino)-2-oxoethyl] butanoate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] butanoate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)Nc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] butanoate?
The InChIKey is RHQCWWUKFBDMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-2-4-12(16)17-8-11(15)14-10-6-3-5-9(13)7-10/h3,5-7H,2,4,8H2,1H3,(H,14,15).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] butanoate?
[2-(3-bromoanilino)-2-oxoethyl] butanoate has a molecular weight of 300.15 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] butanoate is sourced from PubChem (CID 2352053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).