2-(3,4-dinitrophenoxy)acetic acid

C8H6N2O7 — CID 14373082

IUPAC2-(3,4-dinitrophenoxy)acetic acid
SMILESO=C(O)COc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O7/c11-8(12)4-17-5-1-2-6(9(13)14)7(3-5)10(15)16/h1-3H,4H2,(H,11,12)
InChIKeyXXRRCDQNGDNYGY-UHFFFAOYSA-N
MW242.14 g/mol
LogP0.97
Rot. Bonds5

About 2-(3,4-dinitrophenoxy)acetic acid

2-(3,4-dinitrophenoxy)acetic acid (PubChem CID 14373082) has the molecular formula C8H6N2O7 and a molecular weight of 242.14 g/mol. Its IUPAC name is 2-(3,4-dinitrophenoxy)acetic acid.

Molecular Properties

Compound Name2-(3,4-dinitrophenoxy)acetic acid
PubChem CID14373082
Molecular FormulaC8H6N2O7
Molecular Weight242.14 g/mol
Exact Mass242.02
IUPAC Name2-(3,4-dinitrophenoxy)acetic acid
SMILESO=C(O)COc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O7/c11-8(12)4-17-5-1-2-6(9(13)14)7(3-5)10(15)16/h1-3H,4H2,(H,11,12)
InChIKeyXXRRCDQNGDNYGY-UHFFFAOYSA-N
XLogP0.97
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 50.97
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-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid
CID 165176772
2-(5-methoxy-2-nitrophenoxy)acetic acid
CID 91683018
(3,4-dinitrophenyl) phenyl carbonate
CID 71371152
2-(3-chloro-4-nitrophenoxy)-1-phenylethanone
CID 47443115
3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 53264025
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
CID 102739663
4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 76974995
5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid
CID 102739598
(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 55236912
2-(difluoromethyl)-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 129283983

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dinitrophenoxy)acetic acid?
The IUPAC name of 2-(3,4-dinitrophenoxy)acetic acid (CID 14373082) is 2-(3,4-dinitrophenoxy)acetic acid.
What is the SMILES notation for 2-(3,4-dinitrophenoxy)acetic acid?
The canonical SMILES for 2-(3,4-dinitrophenoxy)acetic acid is O=C(O)COc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2-(3,4-dinitrophenoxy)acetic acid?
The InChIKey is XXRRCDQNGDNYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O7/c11-8(12)4-17-5-1-2-6(9(13)14)7(3-5)10(15)16/h1-3H,4H2,(H,11,12).
What are the key properties of 2-(3,4-dinitrophenoxy)acetic acid?
2-(3,4-dinitrophenoxy)acetic acid has a molecular weight of 242.14 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dinitrophenoxy)acetic acid is sourced from PubChem (CID 14373082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).