2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate

C12H11F2NO4 — CID 113246585

IUPAC2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate
SMILESO=C(OCCC1CC1)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11F2NO4/c13-9-5-8(11(15(17)18)6-10(9)14)12(16)19-4-3-7-1-2-7/h5-7H,1-4H2
InChIKeyHYDLUOFBQVWBPG-UHFFFAOYSA-N
MW271.22 g/mol
LogP2.83
Rot. Bonds5

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

2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate (PubChem CID 113246585) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is 2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate.

Molecular Properties

Compound Name2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate
PubChem CID113246585
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Name2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate
SMILESO=C(OCCC1CC1)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11F2NO4/c13-9-5-8(11(15(17)18)6-10(9)14)12(16)19-4-3-7-1-2-7/h5-7H,1-4H2
InChIKeyHYDLUOFBQVWBPG-UHFFFAOYSA-N
XLogP2.83
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-propoxyethyl 4,5-difluoro-2-nitrobenzoate
CID 63840610
2-cyclobutylethyl 2-chloro-5-nitropyridine-4-carboxylate
CID 106206631
4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63084632
2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate
CID 106203038
oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate
CID 104700556
2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate
CID 113246509
methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
CID 157070624
5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid
CID 106200396
heptyl 2,5-difluoro-4-nitrobenzoate
CID 104700549
2-cyclobutylethyl 5-chloro-2-fluorobenzoate
CID 106206623
N-(cyclopropylmethyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62172044
methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate
CID 67678167

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate?
The IUPAC name of 2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate (CID 113246585) is 2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate.
What is the SMILES notation for 2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate?
The canonical SMILES for 2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate is O=C(OCCC1CC1)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate?
The InChIKey is HYDLUOFBQVWBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO4/c13-9-5-8(11(15(17)18)6-10(9)14)12(16)19-4-3-7-1-2-7/h5-7H,1-4H2.
What are the key properties of 2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate?
2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate has a molecular weight of 271.22 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate is sourced from PubChem (CID 113246585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).