N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide

C10H12FN3O3 — CID 120505682

IUPACN-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide
SMILESC[C@@H](CN)NC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12FN3O3/c1-6(5-12)13-10(15)8-4-7(11)2-3-9(8)14(16)17/h2-4,6H,5,12H2,1H3,(H,13,15)/t6-/m0/s1
InChIKeyBEMQDQUPWANBMR-LURJTMIESA-N
MW241.22 g/mol
LogP0.81
Rot. Bonds4

About N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide

N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide (PubChem CID 120505682) has the molecular formula C10H12FN3O3 and a molecular weight of 241.22 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide
PubChem CID120505682
Molecular FormulaC10H12FN3O3
Molecular Weight241.22 g/mol
Exact Mass241.09
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide
SMILESC[C@@H](CN)NC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12FN3O3/c1-6(5-12)13-10(15)8-4-7(11)2-3-9(8)14(16)17/h2-4,6H,5,12H2,1H3,(H,13,15)/t6-/m0/s1
InChIKeyBEMQDQUPWANBMR-LURJTMIESA-N
XLogP0.81
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 50.81
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'}

Analyze N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzamide
CID 120506353
N-(1-chloropropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 114299406
N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 65315617
N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 61119679
5-fluoro-2-nitro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 61041542
N-(1-aminopropan-2-yl)-2,4-difluorobenzamide
CID 63731532
N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride
CID 119599327
N-[(2R)-1-aminopropan-2-yl]-2-chloro-4-fluorobenzamide
CID 104873137
5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide
CID 60875839
5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
CID 106349369
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266
N-(2-aminobutyl)-5-fluoro-2-nitrobenzamide
CID 63733638

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide (CID 120505682) is N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide is C[C@@H](CN)NC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide?
The InChIKey is BEMQDQUPWANBMR-LURJTMIESA-N. The full InChI is InChI=1S/C10H12FN3O3/c1-6(5-12)13-10(15)8-4-7(11)2-3-9(8)14(16)17/h2-4,6H,5,12H2,1H3,(H,13,15)/t6-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide?
N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide has a molecular weight of 241.22 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 120505682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).