2-(4-ethyl-3-nitroanilino)propanoic acid

C11H14N2O4 — CID 66172517

IUPAC2-(4-ethyl-3-nitroanilino)propanoic acid
SMILESCCc1ccc(NC(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-3-8-4-5-9(6-10(8)13(16)17)12-7(2)11(14)15/h4-7,12H,3H2,1-2H3,(H,14,15)
InChIKeyVGLBQINRKHHXCQ-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.04
Rot. Bonds5

About 2-(4-ethyl-3-nitroanilino)propanoic acid

2-(4-ethyl-3-nitroanilino)propanoic acid (PubChem CID 66172517) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-(4-ethyl-3-nitroanilino)propanoic acid.

Molecular Properties

Compound Name2-(4-ethyl-3-nitroanilino)propanoic acid
PubChem CID66172517
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-(4-ethyl-3-nitroanilino)propanoic acid
SMILESCCc1ccc(NC(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-3-8-4-5-9(6-10(8)13(16)17)12-7(2)11(14)15/h4-7,12H,3H2,1-2H3,(H,14,15)
InChIKeyVGLBQINRKHHXCQ-UHFFFAOYSA-N
XLogP2.04
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.04
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-(4-chloro-3-nitroanilino)propanoic acid
CID 66174319
2-(4-methoxy-3-nitroanilino)propanoic acid
CID 113385258
4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43733189
N-(4-ethyl-3-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79196522
(3-nitro-4-propylphenyl)carbamic acid
CID 67247767
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992988
N-(4-ethyl-3-nitrophenyl)-4-hydroxybutanamide
CID 79204865
2-amino-N-(4-ethyl-3-nitrophenyl)butanamide
CID 43713228
N-(4-ethyl-3-nitrophenyl)-5-hydroxypentanamide
CID 79199585
2-acetamido-N-(4-ethyl-3-nitrophenyl)-3-methylbutanamide
CID 86925247
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline
CID 43733090

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-3-nitroanilino)propanoic acid?
The IUPAC name of 2-(4-ethyl-3-nitroanilino)propanoic acid (CID 66172517) is 2-(4-ethyl-3-nitroanilino)propanoic acid.
What is the SMILES notation for 2-(4-ethyl-3-nitroanilino)propanoic acid?
The canonical SMILES for 2-(4-ethyl-3-nitroanilino)propanoic acid is CCc1ccc(NC(C)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-ethyl-3-nitroanilino)propanoic acid?
The InChIKey is VGLBQINRKHHXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-8-4-5-9(6-10(8)13(16)17)12-7(2)11(14)15/h4-7,12H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-ethyl-3-nitroanilino)propanoic acid?
2-(4-ethyl-3-nitroanilino)propanoic acid has a molecular weight of 238.24 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3-nitroanilino)propanoic acid is sourced from PubChem (CID 66172517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).