2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate

C14H19NO7 — CID 158548849

IUPAC2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate
SMILESCCOC(C)=O.Cc1cc([N+](=O)[O-])cc(C)c1OCC(=O)O
InChIInChI=1S/C10H11NO5.C4H8O2/c1-6-3-8(11(14)15)4-7(2)10(6)16-5-9(12)13;1-3-6-4(2)5/h3-4H,5H2,1-2H3,(H,12,13);3H2,1-2H3
InChIKeyHPLQITPGHUOZSX-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.24
Rot. Bonds5

About 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate

2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate (PubChem CID 158548849) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate
PubChem CID158548849
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Name2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate
SMILESCCOC(C)=O.Cc1cc([N+](=O)[O-])cc(C)c1OCC(=O)O
InChIInChI=1S/C10H11NO5.C4H8O2/c1-6-3-8(11(14)15)4-7(2)10(6)16-5-9(12)13;1-3-6-4(2)5/h3-4H,5H2,1-2H3,(H,12,13);3H2,1-2H3
InChIKeyHPLQITPGHUOZSX-UHFFFAOYSA-N
XLogP2.24
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
2-(2,6-difluoro-4-nitrophenoxy)acetic acid
CID 18794292
3-methyl-5-nitro-2-propoxybenzoic acid
CID 100583197
3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 113369572
[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
CID 10421833
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid
CID 165176772
2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide
CID 106439097
(Z)-3-(2,3-dimethyl-5-nitrophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 174758102
2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate
CID 158433715
ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate
CID 5252540
[2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 3310481

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate?
The IUPAC name of 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate (CID 158548849) is 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate.
What is the SMILES notation for 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate?
The canonical SMILES for 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate is CCOC(C)=O.Cc1cc([N+](=O)[O-])cc(C)c1OCC(=O)O.
What is the InChIKey of 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate?
The InChIKey is HPLQITPGHUOZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5.C4H8O2/c1-6-3-8(11(14)15)4-7(2)10(6)16-5-9(12)13;1-3-6-4(2)5/h3-4H,5H2,1-2H3,(H,12,13);3H2,1-2H3.
What are the key properties of 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate?
2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate has a molecular weight of 313.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate is sourced from PubChem (CID 158548849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).