2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid

C13H18N2O5 — CID 80738123

IUPAC2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid
SMILESCCOc1cc(NC(C)(CC)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5/c1-4-13(3,12(16)17)14-9-6-10(15(18)19)8-11(7-9)20-5-2/h6-8,14H,4-5H2,1-3H3,(H,16,17)
InChIKeyYZPZNIYTZIVCBM-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.66
Rot. Bonds7

About 2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid

2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid (PubChem CID 80738123) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid
PubChem CID80738123
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid
SMILESCCOc1cc(NC(C)(CC)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5/c1-4-13(3,12(16)17)14-9-6-10(15(18)19)8-11(7-9)20-5-2/h6-8,14H,4-5H2,1-3H3,(H,16,17)
InChIKeyYZPZNIYTZIVCBM-UHFFFAOYSA-N
XLogP2.66
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-ethoxy-5-nitroanilino)-2-methylpropanamide
CID 80724693
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662
2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid
CID 79798618
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid
CID 80742748
6-(3-ethoxy-5-nitroanilino)hexanoic acid
CID 80742738
N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline
CID 104828781
2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid
CID 79792047
2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol
CID 80731789
1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol
CID 106287569
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid
CID 80743049

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid?
The IUPAC name of 2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid (CID 80738123) is 2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid?
The canonical SMILES for 2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid is CCOc1cc(NC(C)(CC)C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid?
The InChIKey is YZPZNIYTZIVCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-4-13(3,12(16)17)14-9-6-10(15(18)19)8-11(7-9)20-5-2/h6-8,14H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid?
2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid is sourced from PubChem (CID 80738123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).