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

C15H18BrNO3 — CID 2429698

IUPAC[2-(3-bromoanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)Nc1cccc(Br)c1
InChIInChI=1S/C15H18BrNO3/c16-12-7-4-8-13(9-12)17-14(18)10-20-15(19)11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H,17,18)
InChIKeyFTZXZRNELMYKIH-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.51
Rot. Bonds4

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

[2-(3-bromoanilino)-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 2429698) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] cyclohexanecarboxylate
PubChem CID2429698
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)Nc1cccc(Br)c1
InChIInChI=1S/C15H18BrNO3/c16-12-7-4-8-13(9-12)17-14(18)10-20-15(19)11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H,17,18)
InChIKeyFTZXZRNELMYKIH-UHFFFAOYSA-N
XLogP3.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] cyclohexanecarboxylate (CID 2429698) is [2-(3-bromoanilino)-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] cyclohexanecarboxylate is O=C(COC(=O)C1CCCCC1)Nc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is FTZXZRNELMYKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c16-12-7-4-8-13(9-12)17-14(18)10-20-15(19)11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H,17,18).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] cyclohexanecarboxylate?
[2-(3-bromoanilino)-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 340.22 g/mol, XLogP of 3.51, 4 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] cyclohexanecarboxylate is sourced from PubChem (CID 2429698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).