2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide

C11H13FN2O4 — CID 103297676

IUPAC2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NC[C@H](C)O)c1F
InChIInChI=1S/C11H13FN2O4/c1-6-3-8(14(17)18)4-9(10(6)12)11(16)13-5-7(2)15/h3-4,7,15H,5H2,1-2H3,(H,13,16)/t7-/m0/s1
InChIKeyWELJTOBOMUGQIS-ZETCQYMHSA-N
MW256.23 g/mol
LogP1.15
Rot. Bonds4

About 2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide

2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide (PubChem CID 103297676) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
PubChem CID103297676
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NC[C@H](C)O)c1F
InChIInChI=1S/C11H13FN2O4/c1-6-3-8(14(17)18)4-9(10(6)12)11(16)13-5-7(2)15/h3-4,7,15H,5H2,1-2H3,(H,13,16)/t7-/m0/s1
InChIKeyWELJTOBOMUGQIS-ZETCQYMHSA-N
XLogP1.15
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.15
H-Bond Donors ≤ 52
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-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-3-methyl-5-nitrobenzamide
CID 103297778
2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 103297521
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297364
2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide
CID 103297399
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
2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide
CID 103297310
N-(2-cyano-2-methylpropyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297598
2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide
CID 103297678

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide (CID 103297676) is 2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide is Cc1cc([N+](=O)[O-])cc(C(=O)NC[C@H](C)O)c1F.
What is the InChIKey of 2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide?
The InChIKey is WELJTOBOMUGQIS-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-6-3-8(14(17)18)4-9(10(6)12)11(16)13-5-7(2)15/h3-4,7,15H,5H2,1-2H3,(H,13,16)/t7-/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide?
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide has a molecular weight of 256.23 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 103297676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).