2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid

C11H14N2O6 — CID 80736437

IUPAC2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid
SMILESCOc1cc(NCCOCC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6/c1-18-10-5-8(4-9(6-10)13(16)17)12-2-3-19-7-11(14)15/h4-6,12H,2-3,7H2,1H3,(H,14,15)
InChIKeyQICNBMSOMZJFPO-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.12
Rot. Bonds8

About 2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid

2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid (PubChem CID 80736437) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid
PubChem CID80736437
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid
SMILESCOc1cc(NCCOCC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6/c1-18-10-5-8(4-9(6-10)13(16)17)12-2-3-19-7-11(14)15/h4-6,12H,2-3,7H2,1H3,(H,14,15)
InChIKeyQICNBMSOMZJFPO-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': '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

3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
CID 80724592
2-[2-(2,6-difluoro-4-nitroanilino)ethoxy]acetic acid
CID 114048045
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79456576
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]acetamide
CID 106241889
3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline
CID 80724268
2-(3-methoxy-5-nitroanilino)ethanesulfonamide
CID 80724085
3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid
CID 80743049
2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid
CID 115430168
3-methoxy-5-nitro-N-(2-piperidin-4-yloxyethyl)aniline
CID 80744392

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid?
The IUPAC name of 2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid (CID 80736437) is 2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid?
The canonical SMILES for 2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid is COc1cc(NCCOCC(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid?
The InChIKey is QICNBMSOMZJFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-18-10-5-8(4-9(6-10)13(16)17)12-2-3-19-7-11(14)15/h4-6,12H,2-3,7H2,1H3,(H,14,15).
What are the key properties of 2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid?
2-[2-(3-methoxy-5-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-(3-methoxy-5-nitroanilino)ethoxy]acetic acid is sourced from PubChem (CID 80736437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).