ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate

C16H12BrFN2O5 — CID 26363152

IUPACethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(Br)cc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H12BrFN2O5/c1-2-25-16(22)10-5-9(6-12(7-10)20(23)24)15(21)19-14-4-3-11(17)8-13(14)18/h3-8H,2H2,1H3,(H,19,21)
InChIKeyHIDIUXZEFGZJPZ-UHFFFAOYSA-N
MW411.18 g/mol
LogP3.93
Rot. Bonds5

About ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate

ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 26363152) has the molecular formula C16H12BrFN2O5 and a molecular weight of 411.18 g/mol. Its IUPAC name is ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate
PubChem CID26363152
Molecular FormulaC16H12BrFN2O5
Molecular Weight411.18 g/mol
Exact Mass409.99
IUPAC Nameethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(Br)cc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H12BrFN2O5/c1-2-25-16(22)10-5-9(6-12(7-10)20(23)24)15(21)19-14-4-3-11(17)8-13(14)18/h3-8H,2H2,1H3,(H,19,21)
InChIKeyHIDIUXZEFGZJPZ-UHFFFAOYSA-N
XLogP3.93
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.18
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide
CID 4159361
ethyl 3-[(2,5-difluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26360798
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 18290874
ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate
CID 112761901
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate
CID 55778546
ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate
CID 16959263
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate (CID 26363152) is ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2ccc(Br)cc2F)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is HIDIUXZEFGZJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O5/c1-2-25-16(22)10-5-9(6-12(7-10)20(23)24)15(21)19-14-4-3-11(17)8-13(14)18/h3-8H,2H2,1H3,(H,19,21).
What are the key properties of ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate?
ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 411.18 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 26363152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).