2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid

C11H11NO7 — CID 165176772

IUPAC2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid
SMILESCC(=O)OCc1cc(OCC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO7/c1-7(13)18-5-8-4-9(19-6-11(14)15)2-3-10(8)12(16)17/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyXNIMHUGJVOBTIP-UHFFFAOYSA-N
MW269.21 g/mol
LogP1.12
Rot. Bonds6

About 2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid

2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid (PubChem CID 165176772) has the molecular formula C11H11NO7 and a molecular weight of 269.21 g/mol. Its IUPAC name is 2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid
PubChem CID165176772
Molecular FormulaC11H11NO7
Molecular Weight269.21 g/mol
Exact Mass269.05
IUPAC Name2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid
SMILESCC(=O)OCc1cc(OCC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO7/c1-7(13)18-5-8-4-9(19-6-11(14)15)2-3-10(8)12(16)17/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyXNIMHUGJVOBTIP-UHFFFAOYSA-N
XLogP1.12
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 51.12
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

(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
2-(3,4-dinitrophenoxy)acetic acid
CID 14373082
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
(5-acetamido-2-nitrophenyl)methyl acetate
CID 12004239
2-(5-methoxy-2-nitrophenoxy)acetic acid
CID 91683018
(3,4-dinitrophenyl)methyl acetate
CID 152629976
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
(2-hydroxy-5-nitrophenyl)methyl acetate
CID 68967158
[5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate
CID 11683438
(5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate
CID 166335315

Frequently Asked Questions

What is the IUPAC name of 2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid?
The IUPAC name of 2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid (CID 165176772) is 2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid.
What is the SMILES notation for 2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid?
The canonical SMILES for 2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid is CC(=O)OCc1cc(OCC(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid?
The InChIKey is XNIMHUGJVOBTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO7/c1-7(13)18-5-8-4-9(19-6-11(14)15)2-3-10(8)12(16)17/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of 2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid?
2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid has a molecular weight of 269.21 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid is sourced from PubChem (CID 165176772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).