3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid

C10H9NO6 — CID 592642

IUPAC3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO6/c12-9(13)5-10(14)17-6-7-1-3-8(4-2-7)11(15)16/h1-4H,5-6H2,(H,12,13)
InChIKeyRIGFMUNSTCPGNP-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.11
Rot. Bonds5

About 3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid

3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid (PubChem CID 592642) has the molecular formula C10H9NO6 and a molecular weight of 239.18 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid
PubChem CID592642
Molecular FormulaC10H9NO6
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Name3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO6/c12-9(13)5-10(14)17-6-7-1-3-8(4-2-7)11(15)16/h1-4H,5-6H2,(H,12,13)
InChIKeyRIGFMUNSTCPGNP-UHFFFAOYSA-N
XLogP1.11
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid (CID 592642) is 3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid?
The InChIKey is RIGFMUNSTCPGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6/c12-9(13)5-10(14)17-6-7-1-3-8(4-2-7)11(15)16/h1-4H,5-6H2,(H,12,13).
What are the key properties of 3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid?
3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid has a molecular weight of 239.18 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 592642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).