2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide

C11H12F2N2O5 — CID 107122103

IUPAC2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide
SMILESCOCC(O)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H12F2N2O5/c1-20-5-7(16)4-14-11(17)8-2-6(12)3-9(10(8)13)15(18)19/h2-3,7,16H,4-5H2,1H3,(H,14,17)
InChIKeyIMRAZUFFSPEWLG-UHFFFAOYSA-N
MW290.22 g/mol
LogP0.61
Rot. Bonds6

About 2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide

2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide (PubChem CID 107122103) has the molecular formula C11H12F2N2O5 and a molecular weight of 290.22 g/mol. Its IUPAC name is 2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide
PubChem CID107122103
Molecular FormulaC11H12F2N2O5
Molecular Weight290.22 g/mol
Exact Mass290.07
IUPAC Name2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide
SMILESCOCC(O)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H12F2N2O5/c1-20-5-7(16)4-14-11(17)8-2-6(12)3-9(10(8)13)15(18)19/h2-3,7,16H,4-5H2,1H3,(H,14,17)
InChIKeyIMRAZUFFSPEWLG-UHFFFAOYSA-N
XLogP0.61
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 50.61
H-Bond Donors ≤ 52
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

N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122121
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107121985
2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide
CID 103297399
2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide
CID 107122109
2-methoxyethyl 2,5-difluoro-3-nitrobenzoate
CID 107123604
5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide
CID 103877037
N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide
CID 107121702
N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107122528
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide
CID 107122263
2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide
CID 107122001

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide (CID 107122103) is 2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide is COCC(O)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide?
The InChIKey is IMRAZUFFSPEWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O5/c1-20-5-7(16)4-14-11(17)8-2-6(12)3-9(10(8)13)15(18)19/h2-3,7,16H,4-5H2,1H3,(H,14,17).
What are the key properties of 2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide?
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide has a molecular weight of 290.22 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide is sourced from PubChem (CID 107122103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).