[2-(3-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate

C13H14BrNO3 — CID 5185615

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C13H14BrNO3/c1-8-5-11(8)13(17)18-7-12(16)15-10-4-2-3-9(14)6-10/h2-4,6,8,11H,5,7H2,1H3,(H,15,16)
InChIKeyGNRLSAWMJACRTD-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.59
Rot. Bonds4

About [2-(3-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate

[2-(3-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate (PubChem CID 5185615) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
PubChem CID5185615
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C13H14BrNO3/c1-8-5-11(8)13(17)18-7-12(16)15-10-4-2-3-9(14)6-10/h2-4,6,8,11H,5,7H2,1H3,(H,15,16)
InChIKeyGNRLSAWMJACRTD-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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] 2-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate (CID 5185615) is [2-(3-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate is CC1CC1C(=O)OCC(=O)Nc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The InChIKey is GNRLSAWMJACRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-8-5-11(8)13(17)18-7-12(16)15-10-4-2-3-9(14)6-10/h2-4,6,8,11H,5,7H2,1H3,(H,15,16).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
[2-(3-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate has a molecular weight of 312.16 g/mol, XLogP of 2.59, 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] 2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 5185615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).