methyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate

C11H12BrFN2O3 — CID 170981067

IUPACmethyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate
SMILESCCNC(=O)Nc1c(C(=O)OC)ccc(Br)c1F
InChIInChI=1S/C11H12BrFN2O3/c1-3-14-11(17)15-9-6(10(16)18-2)4-5-7(12)8(9)13/h4-5H,3H2,1-2H3,(H2,14,15,17)
InChIKeyJTBYOANLIOTFNX-UHFFFAOYSA-N
MW319.13 g/mol
LogP2.52
Rot. Bonds3

About methyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate

methyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate (PubChem CID 170981067) has the molecular formula C11H12BrFN2O3 and a molecular weight of 319.13 g/mol. Its IUPAC name is methyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate
PubChem CID170981067
Molecular FormulaC11H12BrFN2O3
Molecular Weight319.13 g/mol
Exact Mass318.00
IUPAC Namemethyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate
SMILESCCNC(=O)Nc1c(C(=O)OC)ccc(Br)c1F
InChIInChI=1S/C11H12BrFN2O3/c1-3-14-11(17)15-9-6(10(16)18-2)4-5-7(12)8(9)13/h4-5H,3H2,1-2H3,(H2,14,15,17)
InChIKeyJTBYOANLIOTFNX-UHFFFAOYSA-N
XLogP2.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate?
The IUPAC name of methyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate (CID 170981067) is methyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate.
What is the SMILES notation for methyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate?
The canonical SMILES for methyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate is CCNC(=O)Nc1c(C(=O)OC)ccc(Br)c1F.
What is the InChIKey of methyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate?
The InChIKey is JTBYOANLIOTFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O3/c1-3-14-11(17)15-9-6(10(16)18-2)4-5-7(12)8(9)13/h4-5H,3H2,1-2H3,(H2,14,15,17).
What are the key properties of methyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate?
methyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate has a molecular weight of 319.13 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate is sourced from PubChem (CID 170981067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).