3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid

C13H18N2O5 — CID 115427662

IUPAC3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
SMILESCCOc1cc(NCC(C)(C)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5/c1-4-20-11-6-9(5-10(7-11)15(18)19)14-8-13(2,3)12(16)17/h5-7,14H,4,8H2,1-3H3,(H,16,17)
InChIKeyPHAFEKUVEHVTHA-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.52
Rot. Bonds7

About 3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid

3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid (PubChem CID 115427662) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
PubChem CID115427662
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
SMILESCCOc1cc(NCC(C)(C)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5/c1-4-20-11-6-9(5-10(7-11)15(18)19)14-8-13(2,3)12(16)17/h5-7,14H,4,8H2,1-3H3,(H,16,17)
InChIKeyPHAFEKUVEHVTHA-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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

3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid
CID 80738123
1-(3-ethoxy-5-nitroanilino)-4-methoxy-2-methylbutan-2-ol
CID 106253883
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid
CID 80742748
2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide
CID 80724693
6-(3-ethoxy-5-nitroanilino)hexanoic acid
CID 80742738
2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid
CID 115430168
N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline
CID 104828781
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol
CID 106287569
N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide
CID 80724793

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid (CID 115427662) is 3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid is CCOc1cc(NCC(C)(C)C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid?
The InChIKey is PHAFEKUVEHVTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-4-20-11-6-9(5-10(7-11)15(18)19)14-8-13(2,3)12(16)17/h5-7,14H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid?
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).