2-(5-fluoro-2-nitrophenyl)-3-methoxy-3-oxopropanoic acid

C10H8FNO6 — CID 134890503

IUPAC2-(5-fluoro-2-nitrophenyl)-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H8FNO6/c1-18-10(15)8(9(13)14)6-4-5(11)2-3-7(6)12(16)17/h2-4,8H,1H3,(H,13,14)
InChIKeyXZVGEGYRCVRKMF-UHFFFAOYSA-N
MW257.17 g/mol
LogP1.08
Rot. Bonds4

About 2-(5-fluoro-2-nitrophenyl)-3-methoxy-3-oxopropanoic acid

2-(5-fluoro-2-nitrophenyl)-3-methoxy-3-oxopropanoic acid (PubChem CID 134890503) has the molecular formula C10H8FNO6 and a molecular weight of 257.17 g/mol. Its IUPAC name is 2-(5-fluoro-2-nitrophenyl)-3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-nitrophenyl)-3-methoxy-3-oxopropanoic acid
PubChem CID134890503
Molecular FormulaC10H8FNO6
Molecular Weight257.17 g/mol
Exact Mass257.03
IUPAC Name2-(5-fluoro-2-nitrophenyl)-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H8FNO6/c1-18-10(15)8(9(13)14)6-4-5(11)2-3-7(6)12(16)17/h2-4,8H,1H3,(H,13,14)
InChIKeyXZVGEGYRCVRKMF-UHFFFAOYSA-N
XLogP1.08
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 51.08
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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Related Compounds

(2-Nitrophenyl)acetic acid
CID 77337
Methyl 2-(2-nitrophenyl)acetate
CID 520464
2-(4-Nitrophenyl)butyric acid
CID 24047
(2-Nitro-4-trifluorobenzyl)acetic acid
CID 74433
Dimethyl 2-(2-nitrophenyl)malonate
CID 5192815
Diethyl 2-(2-nitrobenzyl)malonate
CID 309274
2-Methyl-2-(4-nitrophenyl)propanoic acid
CID 781898
2-(4-Nitrophenyl)propionic acid
CID 89244
Tert-butyl 2-(2-nitrophenyl)acetate
CID 11622800
Dimethyl 2-allyl-2-(2-nitrophenyl)malonate
CID 3835800
Dimethyl 2-ethyl-2-(4-nitrophenyl)malonate
CID 4552325
2-(4-Nitrophenyl)succinic acid
CID 313002

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-nitrophenyl)-3-methoxy-3-oxopropanoic acid?
The IUPAC name of 2-(5-fluoro-2-nitrophenyl)-3-methoxy-3-oxopropanoic acid (CID 134890503) is 2-(5-fluoro-2-nitrophenyl)-3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-(5-fluoro-2-nitrophenyl)-3-methoxy-3-oxopropanoic acid?
The canonical SMILES for 2-(5-fluoro-2-nitrophenyl)-3-methoxy-3-oxopropanoic acid is COC(=O)C(C(=O)O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-fluoro-2-nitrophenyl)-3-methoxy-3-oxopropanoic acid?
The InChIKey is XZVGEGYRCVRKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO6/c1-18-10(15)8(9(13)14)6-4-5(11)2-3-7(6)12(16)17/h2-4,8H,1H3,(H,13,14).
What are the key properties of 2-(5-fluoro-2-nitrophenyl)-3-methoxy-3-oxopropanoic acid?
2-(5-fluoro-2-nitrophenyl)-3-methoxy-3-oxopropanoic acid has a molecular weight of 257.17 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-nitrophenyl)-3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 134890503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).