2-propoxyethyl 4,5-difluoro-2-nitrobenzoate

C12H13F2NO5 — CID 63840610

IUPAC2-propoxyethyl 4,5-difluoro-2-nitrobenzoate
SMILESCCCOCCOC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13F2NO5/c1-2-3-19-4-5-20-12(16)8-6-9(13)10(14)7-11(8)15(17)18/h6-7H,2-5H2,1H3
InChIKeyHWVSKOOJFPRCCK-UHFFFAOYSA-N
MW289.23 g/mol
LogP2.46
Rot. Bonds7

About 2-propoxyethyl 4,5-difluoro-2-nitrobenzoate

2-propoxyethyl 4,5-difluoro-2-nitrobenzoate (PubChem CID 63840610) has the molecular formula C12H13F2NO5 and a molecular weight of 289.23 g/mol. Its IUPAC name is 2-propoxyethyl 4,5-difluoro-2-nitrobenzoate.

Molecular Properties

Compound Name2-propoxyethyl 4,5-difluoro-2-nitrobenzoate
PubChem CID63840610
Molecular FormulaC12H13F2NO5
Molecular Weight289.23 g/mol
Exact Mass289.08
IUPAC Name2-propoxyethyl 4,5-difluoro-2-nitrobenzoate
SMILESCCCOCCOC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13F2NO5/c1-2-3-19-4-5-20-12(16)8-6-9(13)10(14)7-11(8)15(17)18/h6-7H,2-5H2,1H3
InChIKeyHWVSKOOJFPRCCK-UHFFFAOYSA-N
XLogP2.46
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 52.46
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

2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate
CID 113246585
heptyl 2,5-difluoro-4-nitrobenzoate
CID 104700549
2-propoxyethyl 2-chloro-3-nitrobenzoate
CID 112580715
butyl 2,4-difluoro-5-nitrobenzoate
CID 113269858
2-propoxyethyl 4-bromo-3-nitrobenzoate
CID 63840465
2-propoxyethyl 4-amino-2-fluorobenzoate
CID 55231855
propyl 4-hydroxy-2-nitrobenzoate
CID 154256873
propyl 4-methylsulfanyl-2-nitrobenzoate
CID 15020072
methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
CID 157070624
2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate
CID 103298260
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid
CID 104700112

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 4,5-difluoro-2-nitrobenzoate?
The IUPAC name of 2-propoxyethyl 4,5-difluoro-2-nitrobenzoate (CID 63840610) is 2-propoxyethyl 4,5-difluoro-2-nitrobenzoate.
What is the SMILES notation for 2-propoxyethyl 4,5-difluoro-2-nitrobenzoate?
The canonical SMILES for 2-propoxyethyl 4,5-difluoro-2-nitrobenzoate is CCCOCCOC(=O)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-propoxyethyl 4,5-difluoro-2-nitrobenzoate?
The InChIKey is HWVSKOOJFPRCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO5/c1-2-3-19-4-5-20-12(16)8-6-9(13)10(14)7-11(8)15(17)18/h6-7H,2-5H2,1H3.
What are the key properties of 2-propoxyethyl 4,5-difluoro-2-nitrobenzoate?
2-propoxyethyl 4,5-difluoro-2-nitrobenzoate has a molecular weight of 289.23 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 4,5-difluoro-2-nitrobenzoate is sourced from PubChem (CID 63840610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).