2-ethoxy-4-(2-nitrophenoxy)butanoic acid

C12H15NO6 — CID 63073978

IUPAC2-ethoxy-4-(2-nitrophenoxy)butanoic acid
SMILESCCOC(CCOc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H15NO6/c1-2-18-11(12(14)15)7-8-19-10-6-4-3-5-9(10)13(16)17/h3-6,11H,2,7-8H2,1H3,(H,14,15)
InChIKeyDUUODBXQMAJWJW-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.85
Rot. Bonds8

About 2-ethoxy-4-(2-nitrophenoxy)butanoic acid

2-ethoxy-4-(2-nitrophenoxy)butanoic acid (PubChem CID 63073978) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-ethoxy-4-(2-nitrophenoxy)butanoic acid.

Molecular Properties

Compound Name2-ethoxy-4-(2-nitrophenoxy)butanoic acid
PubChem CID63073978
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name2-ethoxy-4-(2-nitrophenoxy)butanoic acid
SMILESCCOC(CCOc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H15NO6/c1-2-18-11(12(14)15)7-8-19-10-6-4-3-5-9(10)13(16)17/h3-6,11H,2,7-8H2,1H3,(H,14,15)
InChIKeyDUUODBXQMAJWJW-UHFFFAOYSA-N
XLogP1.85
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
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

4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid
CID 63599027
1-(3-methylbutoxy)-2-nitrobenzene
CID 66612844
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
(2S,3S)-3-methyl-2-[2-(2-nitrophenoxy)ethylamino]pentanoic acid
CID 122100115
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 15105139
N,N-diethyl-4-(2-nitrophenoxy)butanamide
CID 84556302
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
1-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 2283926
1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene
CID 2899468
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
3-(2-nitrophenoxy)propan-1-ol
CID 18791292

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(2-nitrophenoxy)butanoic acid?
The IUPAC name of 2-ethoxy-4-(2-nitrophenoxy)butanoic acid (CID 63073978) is 2-ethoxy-4-(2-nitrophenoxy)butanoic acid.
What is the SMILES notation for 2-ethoxy-4-(2-nitrophenoxy)butanoic acid?
The canonical SMILES for 2-ethoxy-4-(2-nitrophenoxy)butanoic acid is CCOC(CCOc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-ethoxy-4-(2-nitrophenoxy)butanoic acid?
The InChIKey is DUUODBXQMAJWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-2-18-11(12(14)15)7-8-19-10-6-4-3-5-9(10)13(16)17/h3-6,11H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 2-ethoxy-4-(2-nitrophenoxy)butanoic acid?
2-ethoxy-4-(2-nitrophenoxy)butanoic acid has a molecular weight of 269.25 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(2-nitrophenoxy)butanoic acid is sourced from PubChem (CID 63073978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).