2-methoxyethyl 2,5-difluoro-3-nitrobenzoate

C10H9F2NO5 — CID 107123604

IUPAC2-methoxyethyl 2,5-difluoro-3-nitrobenzoate
SMILESCOCCOC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C10H9F2NO5/c1-17-2-3-18-10(14)7-4-6(11)5-8(9(7)12)13(15)16/h4-5H,2-3H2,1H3
InChIKeyYNLIROJEOKPVIU-UHFFFAOYSA-N
MW261.18 g/mol
LogP1.68
Rot. Bonds5

About 2-methoxyethyl 2,5-difluoro-3-nitrobenzoate

2-methoxyethyl 2,5-difluoro-3-nitrobenzoate (PubChem CID 107123604) has the molecular formula C10H9F2NO5 and a molecular weight of 261.18 g/mol. Its IUPAC name is 2-methoxyethyl 2,5-difluoro-3-nitrobenzoate.

Molecular Properties

Compound Name2-methoxyethyl 2,5-difluoro-3-nitrobenzoate
PubChem CID107123604
Molecular FormulaC10H9F2NO5
Molecular Weight261.18 g/mol
Exact Mass261.04
IUPAC Name2-methoxyethyl 2,5-difluoro-3-nitrobenzoate
SMILESCOCCOC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C10H9F2NO5/c1-17-2-3-18-10(14)7-4-6(11)5-8(9(7)12)13(15)16/h4-5H,2-3H2,1H3
InChIKeyYNLIROJEOKPVIU-UHFFFAOYSA-N
XLogP1.68
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2,5-difluoro-3-nitrobenzoate
CID 107123592
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide
CID 107122103
2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide
CID 107122109
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide
CID 107122408
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107121985
oxolan-3-ylmethyl 2,5-difluoro-3-nitrobenzoate
CID 107123614
N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
cyclopentyl 2,5-difluoro-3-nitrobenzoate
CID 107123591
N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide
CID 107121702
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide
CID 107867708

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,5-difluoro-3-nitrobenzoate?
The IUPAC name of 2-methoxyethyl 2,5-difluoro-3-nitrobenzoate (CID 107123604) is 2-methoxyethyl 2,5-difluoro-3-nitrobenzoate.
What is the SMILES notation for 2-methoxyethyl 2,5-difluoro-3-nitrobenzoate?
The canonical SMILES for 2-methoxyethyl 2,5-difluoro-3-nitrobenzoate is COCCOC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2-methoxyethyl 2,5-difluoro-3-nitrobenzoate?
The InChIKey is YNLIROJEOKPVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO5/c1-17-2-3-18-10(14)7-4-6(11)5-8(9(7)12)13(15)16/h4-5H,2-3H2,1H3.
What are the key properties of 2-methoxyethyl 2,5-difluoro-3-nitrobenzoate?
2-methoxyethyl 2,5-difluoro-3-nitrobenzoate has a molecular weight of 261.18 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,5-difluoro-3-nitrobenzoate is sourced from PubChem (CID 107123604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).