ethyl N-(4-bromo-2-fluoro-6-nitrophenyl)-N-ethoxycarbonylcarbamate

C12H12BrFN2O6 — CID 86700476

IUPACethyl N-(4-bromo-2-fluoro-6-nitrophenyl)-N-ethoxycarbonylcarbamate
SMILESCCOC(=O)N(C(=O)OCC)c1c(F)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrFN2O6/c1-3-21-11(17)15(12(18)22-4-2)10-8(14)5-7(13)6-9(10)16(19)20/h5-6H,3-4H2,1-2H3
InChIKeyWMZJHPSEHBYIEH-UHFFFAOYSA-N
MW379.14 g/mol
LogP3.62
Rot. Bonds4

About ethyl N-(4-bromo-2-fluoro-6-nitrophenyl)-N-ethoxycarbonylcarbamate

ethyl N-(4-bromo-2-fluoro-6-nitrophenyl)-N-ethoxycarbonylcarbamate (PubChem CID 86700476) has the molecular formula C12H12BrFN2O6 and a molecular weight of 379.14 g/mol. Its IUPAC name is ethyl N-(4-bromo-2-fluoro-6-nitrophenyl)-N-ethoxycarbonylcarbamate.

Molecular Properties

Compound Nameethyl N-(4-bromo-2-fluoro-6-nitrophenyl)-N-ethoxycarbonylcarbamate
PubChem CID86700476
Molecular FormulaC12H12BrFN2O6
Molecular Weight379.14 g/mol
Exact Mass377.99
IUPAC Nameethyl N-(4-bromo-2-fluoro-6-nitrophenyl)-N-ethoxycarbonylcarbamate
SMILESCCOC(=O)N(C(=O)OCC)c1c(F)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrFN2O6/c1-3-21-11(17)15(12(18)22-4-2)10-8(14)5-7(13)6-9(10)16(19)20/h5-6H,3-4H2,1-2H3
InChIKeyWMZJHPSEHBYIEH-UHFFFAOYSA-N
XLogP3.62
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.14
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-bromo-2-fluoro-6-nitrophenyl)-N-ethoxycarbonylcarbamate?
The IUPAC name of ethyl N-(4-bromo-2-fluoro-6-nitrophenyl)-N-ethoxycarbonylcarbamate (CID 86700476) is ethyl N-(4-bromo-2-fluoro-6-nitrophenyl)-N-ethoxycarbonylcarbamate.
What is the SMILES notation for ethyl N-(4-bromo-2-fluoro-6-nitrophenyl)-N-ethoxycarbonylcarbamate?
The canonical SMILES for ethyl N-(4-bromo-2-fluoro-6-nitrophenyl)-N-ethoxycarbonylcarbamate is CCOC(=O)N(C(=O)OCC)c1c(F)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of ethyl N-(4-bromo-2-fluoro-6-nitrophenyl)-N-ethoxycarbonylcarbamate?
The InChIKey is WMZJHPSEHBYIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O6/c1-3-21-11(17)15(12(18)22-4-2)10-8(14)5-7(13)6-9(10)16(19)20/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl N-(4-bromo-2-fluoro-6-nitrophenyl)-N-ethoxycarbonylcarbamate?
ethyl N-(4-bromo-2-fluoro-6-nitrophenyl)-N-ethoxycarbonylcarbamate has a molecular weight of 379.14 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-bromo-2-fluoro-6-nitrophenyl)-N-ethoxycarbonylcarbamate is sourced from PubChem (CID 86700476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).