(2R)-2-(N-ethyl-3-nitroanilino)butanoic acid

C12H16N2O4 — CID 100521914

IUPAC(2R)-2-(N-ethyl-3-nitroanilino)butanoic acid
SMILESCC[C@H](C(=O)O)N(CC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-3-11(12(15)16)13(4-2)9-6-5-7-10(8-9)14(17)18/h5-8,11H,3-4H2,1-2H3,(H,15,16)/t11-/m1/s1
InChIKeyZYJKGDNOLGPDFB-LLVKDONJSA-N
MW252.27 g/mol
LogP2.28
Rot. Bonds6

About (2R)-2-(N-ethyl-3-nitroanilino)butanoic acid

(2R)-2-(N-ethyl-3-nitroanilino)butanoic acid (PubChem CID 100521914) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2R)-2-(N-ethyl-3-nitroanilino)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(N-ethyl-3-nitroanilino)butanoic acid
PubChem CID100521914
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2R)-2-(N-ethyl-3-nitroanilino)butanoic acid
SMILESCC[C@H](C(=O)O)N(CC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-3-11(12(15)16)13(4-2)9-6-5-7-10(8-9)14(17)18/h5-8,11H,3-4H2,1-2H3,(H,15,16)/t11-/m1/s1
InChIKeyZYJKGDNOLGPDFB-LLVKDONJSA-N
XLogP2.28
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
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-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972
4-(3-nitro-N-propan-2-ylanilino)butanoic acid
CID 54925929
ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate
CID 62006090
1-[ethyl(sulfino)amino]-3-nitrobenzene
CID 91803110
2-(N-ethyl-3,5-dimethylanilino)butanoic acid
CID 133150265
N-methyl-N-(3-nitrophenyl)butanamide
CID 12033690
2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
CID 63064488
(2S)-2-(N,4-diethylanilino)butanoic acid
CID 100518092
2-(N-ethyl-4-trimethylsilylanilino)butanoic acid
CID 59058633
N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132663488
N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide
CID 90125553
N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132662566

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-ethyl-3-nitroanilino)butanoic acid?
The IUPAC name of (2R)-2-(N-ethyl-3-nitroanilino)butanoic acid (CID 100521914) is (2R)-2-(N-ethyl-3-nitroanilino)butanoic acid.
What is the SMILES notation for (2R)-2-(N-ethyl-3-nitroanilino)butanoic acid?
The canonical SMILES for (2R)-2-(N-ethyl-3-nitroanilino)butanoic acid is CC[C@H](C(=O)O)N(CC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-(N-ethyl-3-nitroanilino)butanoic acid?
The InChIKey is ZYJKGDNOLGPDFB-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-11(12(15)16)13(4-2)9-6-5-7-10(8-9)14(17)18/h5-8,11H,3-4H2,1-2H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (2R)-2-(N-ethyl-3-nitroanilino)butanoic acid?
(2R)-2-(N-ethyl-3-nitroanilino)butanoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-ethyl-3-nitroanilino)butanoic acid is sourced from PubChem (CID 100521914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).