3-(4-nitrophenoxy)-3-oxopropanoic acid

C9H7NO6 — CID 14314981

IUPAC3-(4-nitrophenoxy)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7NO6/c11-8(12)5-9(13)16-7-3-1-6(2-4-7)10(14)15/h1-4H,5H2,(H,11,12)
InChIKeyROEDZLANUGSHES-UHFFFAOYSA-N
MW225.16 g/mol
LogP0.97
Rot. Bonds4

About 3-(4-nitrophenoxy)-3-oxopropanoic acid

3-(4-nitrophenoxy)-3-oxopropanoic acid (PubChem CID 14314981) has the molecular formula C9H7NO6 and a molecular weight of 225.16 g/mol. Its IUPAC name is 3-(4-nitrophenoxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-nitrophenoxy)-3-oxopropanoic acid
PubChem CID14314981
Molecular FormulaC9H7NO6
Molecular Weight225.16 g/mol
Exact Mass225.03
IUPAC Name3-(4-nitrophenoxy)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7NO6/c11-8(12)5-9(13)16-7-3-1-6(2-4-7)10(14)15/h1-4H,5H2,(H,11,12)
InChIKeyROEDZLANUGSHES-UHFFFAOYSA-N
XLogP0.97
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
2-[[2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoacetyl]amino]acetic acid
CID 141232327
3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate
CID 88551647
CID 174317395
CID 174317395
(4-nitrophenyl) 2-cyanoacetate
CID 12861984
(4-nitrophenyl) pent-4-ynoate
CID 59471197
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
3-oxo-3-phenoxypropanoic acid
CID 3015801
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
CID 67826864

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenoxy)-3-oxopropanoic acid?
The IUPAC name of 3-(4-nitrophenoxy)-3-oxopropanoic acid (CID 14314981) is 3-(4-nitrophenoxy)-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-nitrophenoxy)-3-oxopropanoic acid?
The canonical SMILES for 3-(4-nitrophenoxy)-3-oxopropanoic acid is O=C(O)CC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenoxy)-3-oxopropanoic acid?
The InChIKey is ROEDZLANUGSHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO6/c11-8(12)5-9(13)16-7-3-1-6(2-4-7)10(14)15/h1-4H,5H2,(H,11,12).
What are the key properties of 3-(4-nitrophenoxy)-3-oxopropanoic acid?
3-(4-nitrophenoxy)-3-oxopropanoic acid has a molecular weight of 225.16 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenoxy)-3-oxopropanoic acid is sourced from PubChem (CID 14314981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).