2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid

C11H14N2O6 — CID 79456576

IUPAC2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid
SMILESCOc1ccc(NCCOCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6/c1-18-8-2-3-9(10(6-8)13(16)17)12-4-5-19-7-11(14)15/h2-3,6,12H,4-5,7H2,1H3,(H,14,15)
InChIKeyJZDDVNIPJIYNOW-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.12
Rot. Bonds8

About 2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid

2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid (PubChem CID 79456576) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid
PubChem CID79456576
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid
SMILESCOc1ccc(NCCOCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6/c1-18-8-2-3-9(10(6-8)13(16)17)12-4-5-19-7-11(14)15/h2-3,6,12H,4-5,7H2,1H3,(H,14,15)
InChIKeyJZDDVNIPJIYNOW-UHFFFAOYSA-N
XLogP1.12
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79457753
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline
CID 104705433
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
CID 29300264
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025
N-(2-methoxyethyl)-N'-(4-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 83030382
N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline
CID 115594976
2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid
CID 80736437
1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
CID 26437143
1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 63251342

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid?
The IUPAC name of 2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid (CID 79456576) is 2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid?
The canonical SMILES for 2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid is COc1ccc(NCCOCC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid?
The InChIKey is JZDDVNIPJIYNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-18-8-2-3-9(10(6-8)13(16)17)12-4-5-19-7-11(14)15/h2-3,6,12H,4-5,7H2,1H3,(H,14,15).
What are the key properties of 2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid?
2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid has a molecular weight of 270.24 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid is sourced from PubChem (CID 79456576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).