[2-(4-bromo-3-methylanilino)-2-oxoethyl] cyclopropanecarboxylate

C13H14BrNO3 — CID 2429799

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] cyclopropanecarboxylate
SMILESCc1cc(NC(=O)COC(=O)C2CC2)ccc1Br
InChIInChI=1S/C13H14BrNO3/c1-8-6-10(4-5-11(8)14)15-12(16)7-18-13(17)9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,15,16)
InChIKeyNOERYLGPYASYMH-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.65
Rot. Bonds4

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] cyclopropanecarboxylate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] cyclopropanecarboxylate (PubChem CID 2429799) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] cyclopropanecarboxylate
PubChem CID2429799
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] cyclopropanecarboxylate
SMILESCc1cc(NC(=O)COC(=O)C2CC2)ccc1Br
InChIInChI=1S/C13H14BrNO3/c1-8-6-10(4-5-11(8)14)15-12(16)7-18-13(17)9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,15,16)
InChIKeyNOERYLGPYASYMH-UHFFFAOYSA-N
XLogP2.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] cyclopropanecarboxylate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] cyclopropanecarboxylate (CID 2429799) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] cyclopropanecarboxylate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] cyclopropanecarboxylate is Cc1cc(NC(=O)COC(=O)C2CC2)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] cyclopropanecarboxylate?
The InChIKey is NOERYLGPYASYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-8-6-10(4-5-11(8)14)15-12(16)7-18-13(17)9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,15,16).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] cyclopropanecarboxylate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] cyclopropanecarboxylate has a molecular weight of 312.16 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] cyclopropanecarboxylate is sourced from PubChem (CID 2429799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).