[1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate

C17H16BrNO3 — CID 55318611

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESCC(OC(=O)c1ccc(Br)cc1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C17H16BrNO3/c1-12(16(20)19(2)15-6-4-3-5-7-15)22-17(21)13-8-10-14(18)11-9-13/h3-12H,1-2H3
InChIKeyCOSAUJAVLVLEBL-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.66
Rot. Bonds4

About [1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate

[1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate (PubChem CID 55318611) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
PubChem CID55318611
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESCC(OC(=O)c1ccc(Br)cc1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C17H16BrNO3/c1-12(16(20)19(2)15-6-4-3-5-7-15)22-17(21)13-8-10-14(18)11-9-13/h3-12H,1-2H3
InChIKeyCOSAUJAVLVLEBL-UHFFFAOYSA-N
XLogP3.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate (CID 55318611) is [1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate is CC(OC(=O)c1ccc(Br)cc1)C(=O)N(C)c1ccccc1.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The InChIKey is COSAUJAVLVLEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-12(16(20)19(2)15-6-4-3-5-7-15)22-17(21)13-8-10-14(18)11-9-13/h3-12H,1-2H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate has a molecular weight of 362.22 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate is sourced from PubChem (CID 55318611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).