3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid

C11H9F3N2O5 — CID 119176933

IUPAC3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9F3N2O5/c12-11(13,14)6-1-2-7(8(5-6)16(20)21)10(19)15-4-3-9(17)18/h1-2,5H,3-4H2,(H,15,19)(H,17,18)
InChIKeyNOQRKJBMUWILHO-UHFFFAOYSA-N
MW306.20 g/mol
LogP1.82
Rot. Bonds5

About 3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid

3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid (PubChem CID 119176933) has the molecular formula C11H9F3N2O5 and a molecular weight of 306.20 g/mol. Its IUPAC name is 3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
PubChem CID119176933
Molecular FormulaC11H9F3N2O5
Molecular Weight306.20 g/mol
Exact Mass306.05
IUPAC Name3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9F3N2O5/c12-11(13,14)6-1-2-7(8(5-6)16(20)21)10(19)15-4-3-9(17)18/h1-2,5H,3-4H2,(H,15,19)(H,17,18)
InChIKeyNOQRKJBMUWILHO-UHFFFAOYSA-N
XLogP1.82
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 51.82
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

N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide
CID 119448305
N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
CID 111471387
3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019501
N-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
CID 71995090
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
CID 175469139
CID 175469139
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 9277009
2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide
CID 96526257
N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
CID 96563326

Frequently Asked Questions

What is the IUPAC name of 3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid (CID 119176933) is 3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid?
The InChIKey is NOQRKJBMUWILHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O5/c12-11(13,14)6-1-2-7(8(5-6)16(20)21)10(19)15-4-3-9(17)18/h1-2,5H,3-4H2,(H,15,19)(H,17,18).
What are the key properties of 3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid?
3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid has a molecular weight of 306.20 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119176933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).