ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid

C16H12F2N2O8 — CID 162132016

IUPACethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1F.O=C(O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C9H8FNO4.C7H4FNO4/c1-2-15-9(12)7-5-6(11(13)14)3-4-8(7)10;8-6-2-1-4(9(12)13)3-5(6)7(10)11/h3-5H,2H2,1H3;1-3H,(H,10,11)
InChIKeyZIUAMTFEDHBRHG-UHFFFAOYSA-N
MW398.27 g/mol
LogP3.34
Rot. Bonds5

About ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid

ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid (PubChem CID 162132016) has the molecular formula C16H12F2N2O8 and a molecular weight of 398.27 g/mol. Its IUPAC name is ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid.

Molecular Properties

Compound Nameethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
PubChem CID162132016
Molecular FormulaC16H12F2N2O8
Molecular Weight398.27 g/mol
Exact Mass398.06
IUPAC Nameethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1F.O=C(O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C9H8FNO4.C7H4FNO4/c1-2-15-9(12)7-5-6(11(13)14)3-4-8(7)10;8-6-2-1-4(9(12)13)3-5(6)7(10)11/h3-5H,2H2,1H3;1-3H,(H,10,11)
InChIKeyZIUAMTFEDHBRHG-UHFFFAOYSA-N
XLogP3.34
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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CID 158664994
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CID 158020470
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CID 135043789
ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate
CID 86658666
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid?
The IUPAC name of ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid (CID 162132016) is ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid.
What is the SMILES notation for ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid?
The canonical SMILES for ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid is CCOC(=O)c1cc([N+](=O)[O-])ccc1F.O=C(O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid?
The InChIKey is ZIUAMTFEDHBRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4.C7H4FNO4/c1-2-15-9(12)7-5-6(11(13)14)3-4-8(7)10;8-6-2-1-4(9(12)13)3-5(6)7(10)11/h3-5H,2H2,1H3;1-3H,(H,10,11).
What are the key properties of ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid?
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid has a molecular weight of 398.27 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid is sourced from PubChem (CID 162132016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).