[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate

C16H13BrClNO3 — CID 4249585

IUPAC[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
SMILESCC(OC(=O)c1cccc(Br)c1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H13BrClNO3/c1-10(15(20)19-14-8-3-2-7-13(14)18)22-16(21)11-5-4-6-12(17)9-11/h2-10H,1H3,(H,19,20)
InChIKeyBMBLVUDHRZCIEO-UHFFFAOYSA-N
MW382.64 g/mol
LogP4.29
Rot. Bonds4

About [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate

[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate (PubChem CID 4249585) has the molecular formula C16H13BrClNO3 and a molecular weight of 382.64 g/mol. Its IUPAC name is [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate.

Molecular Properties

Compound Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
PubChem CID4249585
Molecular FormulaC16H13BrClNO3
Molecular Weight382.64 g/mol
Exact Mass380.98
IUPAC Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
SMILESCC(OC(=O)c1cccc(Br)c1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H13BrClNO3/c1-10(15(20)19-14-8-3-2-7-13(14)18)22-16(21)11-5-4-6-12(17)9-11/h2-10H,1H3,(H,19,20)
InChIKeyBMBLVUDHRZCIEO-UHFFFAOYSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41197855
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 95325839
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23887959
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 5227047
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate
CID 4078033
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate
CID 46618829
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495461
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 23887938
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7478364
[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709084
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449982
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
The IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate (CID 4249585) is [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate.
What is the SMILES notation for [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
The canonical SMILES for [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate is CC(OC(=O)c1cccc(Br)c1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
The InChIKey is BMBLVUDHRZCIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO3/c1-10(15(20)19-14-8-3-2-7-13(14)18)22-16(21)11-5-4-6-12(17)9-11/h2-10H,1H3,(H,19,20).
What are the key properties of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate has a molecular weight of 382.64 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate is sourced from PubChem (CID 4249585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).