(2S)-2-(5-fluoro-2,4-dinitroanilino)propanamide

C9H9FN4O5 — CID 5486955

IUPAC(2S)-2-(5-fluoro-2,4-dinitroanilino)propanamide
SMILESC[C@H](Nc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C9H9FN4O5/c1-4(9(11)15)12-6-2-5(10)7(13(16)17)3-8(6)14(18)19/h2-4,12H,1H3,(H2,11,15)/t4-/m0/s1
InChIKeyNEPLBHLFDJOJGP-BYPYZUCNSA-N
MW272.19 g/mol
LogP0.93
Rot. Bonds5

About (2S)-2-(5-fluoro-2,4-dinitroanilino)propanamide

(2S)-2-(5-fluoro-2,4-dinitroanilino)propanamide (PubChem CID 5486955) has the molecular formula C9H9FN4O5 and a molecular weight of 272.19 g/mol. Its IUPAC name is (2S)-2-(5-fluoro-2,4-dinitroanilino)propanamide.

Molecular Properties

Compound Name(2S)-2-(5-fluoro-2,4-dinitroanilino)propanamide
PubChem CID5486955
Molecular FormulaC9H9FN4O5
Molecular Weight272.19 g/mol
Exact Mass272.06
IUPAC Name(2S)-2-(5-fluoro-2,4-dinitroanilino)propanamide
SMILESC[C@H](Nc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C9H9FN4O5/c1-4(9(11)15)12-6-2-5(10)7(13(16)17)3-8(6)14(18)19/h2-4,12H,1H3,(H2,11,15)/t4-/m0/s1
InChIKeyNEPLBHLFDJOJGP-BYPYZUCNSA-N
XLogP0.93
TPSA141.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Dnqx
CID 3899541
Acetamide, N-(2,4-dinitrophenyl)-
CID 69124
N-ethyl-2,4-dinitroaniline
CID 77454
N-Butyl-2,4-dinitroaniline
CID 260939
1,4-dimethyl-8-nitro-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 4110035
N-Isopropyl-2,4-dinitroaniline
CID 347451
N2-(2,4-Dinitrophenyl)-N1,N1-diethyl-1,2-ethanediamine
CID 41793
N,N-Diethyl-5-fluoro-2,4-dinitrobenzenamine
CID 81328
(2,4-Dinitrophenyl)ethylenediamine
CID 168833
Acetamide, N,N'-(2-nitro-1,4-phenylene)bis-
CID 5154387
N-(3-fluorophenyl)-2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetamide
CID 4966557
N-[4-(dimethylamino)-2-nitrophenyl]acetamide
CID 4396139

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-fluoro-2,4-dinitroanilino)propanamide?
The IUPAC name of (2S)-2-(5-fluoro-2,4-dinitroanilino)propanamide (CID 5486955) is (2S)-2-(5-fluoro-2,4-dinitroanilino)propanamide.
What is the SMILES notation for (2S)-2-(5-fluoro-2,4-dinitroanilino)propanamide?
The canonical SMILES for (2S)-2-(5-fluoro-2,4-dinitroanilino)propanamide is C[C@H](Nc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of (2S)-2-(5-fluoro-2,4-dinitroanilino)propanamide?
The InChIKey is NEPLBHLFDJOJGP-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H9FN4O5/c1-4(9(11)15)12-6-2-5(10)7(13(16)17)3-8(6)14(18)19/h2-4,12H,1H3,(H2,11,15)/t4-/m0/s1.
What are the key properties of (2S)-2-(5-fluoro-2,4-dinitroanilino)propanamide?
(2S)-2-(5-fluoro-2,4-dinitroanilino)propanamide has a molecular weight of 272.19 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-fluoro-2,4-dinitroanilino)propanamide is sourced from PubChem (CID 5486955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).