ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate

C11H12FNO5 — CID 59198570

IUPACethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(F)cc1OCC
InChIInChI=1S/C11H12FNO5/c1-3-17-10-6-8(12)9(13(15)16)5-7(10)11(14)18-4-2/h5-6H,3-4H2,1-2H3
InChIKeyCOCQUMPOGYMNLS-UHFFFAOYSA-N
MW257.22 g/mol
LogP2.31
Rot. Bonds5

About ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate

ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate (PubChem CID 59198570) has the molecular formula C11H12FNO5 and a molecular weight of 257.22 g/mol. Its IUPAC name is ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
PubChem CID59198570
Molecular FormulaC11H12FNO5
Molecular Weight257.22 g/mol
Exact Mass257.07
IUPAC Nameethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(F)cc1OCC
InChIInChI=1S/C11H12FNO5/c1-3-17-10-6-8(12)9(13(15)16)5-7(10)11(14)18-4-2/h5-6H,3-4H2,1-2H3
InChIKeyCOCQUMPOGYMNLS-UHFFFAOYSA-N
XLogP2.31
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 52.31
H-Bond Donors ≤ 50
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

1-(2-ethoxy-4-fluoro-5-nitrophenyl)ethanone
CID 171013229
methyl 4-amino-2-ethoxy-5-nitrobenzoate
CID 15096751
butyl 2,4-difluoro-5-nitrobenzoate
CID 113269858
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate
CID 63598668
ethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate
CID 18008883
1-bromo-2-ethoxy-5-fluoro-4-nitrobenzene
CID 13281435
ethyl 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate?
The IUPAC name of ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate (CID 59198570) is ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate?
The canonical SMILES for ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])c(F)cc1OCC.
What is the InChIKey of ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate?
The InChIKey is COCQUMPOGYMNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5/c1-3-17-10-6-8(12)9(13(15)16)5-7(10)11(14)18-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate?
ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate has a molecular weight of 257.22 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate is sourced from PubChem (CID 59198570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).