2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide

C12H15FN2O5 — CID 103297399

IUPAC2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide
SMILESCOCC(O)CNC(=O)c1cc([N+](=O)[O-])cc(C)c1F
InChIInChI=1S/C12H15FN2O5/c1-7-3-8(15(18)19)4-10(11(7)13)12(17)14-5-9(16)6-20-2/h3-4,9,16H,5-6H2,1-2H3,(H,14,17)
InChIKeyWMHMUGZRBNGCQX-UHFFFAOYSA-N
MW286.26 g/mol
LogP0.78
Rot. Bonds6

About 2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide

2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide (PubChem CID 103297399) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide
PubChem CID103297399
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide
SMILESCOCC(O)CNC(=O)c1cc([N+](=O)[O-])cc(C)c1F
InChIInChI=1S/C12H15FN2O5/c1-7-3-8(15(18)19)4-10(11(7)13)12(17)14-5-9(16)6-20-2/h3-4,9,16H,5-6H2,1-2H3,(H,14,17)
InChIKeyWMHMUGZRBNGCQX-UHFFFAOYSA-N
XLogP0.78
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 50.78
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

2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide
CID 103297310
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide
CID 107122103
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297364
2-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-3-methyl-5-nitrobenzamide
CID 106182714
2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 103297521
2-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-3-methyl-5-nitrobenzamide
CID 103297778
2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 103297088
N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
CID 103297090
2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide
CID 103297655
N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297255

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide (CID 103297399) is 2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide is COCC(O)CNC(=O)c1cc([N+](=O)[O-])cc(C)c1F.
What is the InChIKey of 2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide?
The InChIKey is WMHMUGZRBNGCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-7-3-8(15(18)19)4-10(11(7)13)12(17)14-5-9(16)6-20-2/h3-4,9,16H,5-6H2,1-2H3,(H,14,17).
What are the key properties of 2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide?
2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide has a molecular weight of 286.26 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 103297399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).