2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid

C9H6FNO6 — CID 123757501

IUPAC2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid
SMILESO=Cc1ccc(OC(F)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6FNO6/c10-8(9(13)14)17-7-2-1-5(4-12)3-6(7)11(15)16/h1-4,8H,(H,13,14)
InChIKeyICPZYMHUGHRIBM-UHFFFAOYSA-N
MW243.15 g/mol
LogP1.17
Rot. Bonds5

About 2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid

2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid (PubChem CID 123757501) has the molecular formula C9H6FNO6 and a molecular weight of 243.15 g/mol. Its IUPAC name is 2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid
PubChem CID123757501
Molecular FormulaC9H6FNO6
Molecular Weight243.15 g/mol
Exact Mass243.02
IUPAC Name2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid
SMILESO=Cc1ccc(OC(F)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6FNO6/c10-8(9(13)14)17-7-2-1-5(4-12)3-6(7)11(15)16/h1-4,8H,(H,13,14)
InChIKeyICPZYMHUGHRIBM-UHFFFAOYSA-N
XLogP1.17
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.15
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(4-formyl-2-nitrophenoxy)propanamide
CID 43082661
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
4-methoxy-3-nitrobenzaldehyde
CID 700608
2-(4-formyl-2-nitrophenoxy)propanenitrile
CID 60644313
2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 43244160
(4-formyl-2-nitrophenyl) 3-chloropropanoate
CID 87706211
(2R)-2-(4-formyl-2-nitrophenoxy)-N-(2-methylpropyl)propanamide
CID 8558961
2-(4-formyl-2-nitrophenoxy)acetamide
CID 43082663
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
CID 8559100
(E)-3-[2-(difluoromethoxy)-4-formyl-6-nitrophenyl]prop-2-enoic acid
CID 171027457
4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde
CID 60884801
(E)-3-[4-(2,2-difluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 54939622

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid?
The IUPAC name of 2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid (CID 123757501) is 2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid.
What is the SMILES notation for 2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid?
The canonical SMILES for 2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid is O=Cc1ccc(OC(F)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid?
The InChIKey is ICPZYMHUGHRIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO6/c10-8(9(13)14)17-7-2-1-5(4-12)3-6(7)11(15)16/h1-4,8H,(H,13,14).
What are the key properties of 2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid?
2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid has a molecular weight of 243.15 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid is sourced from PubChem (CID 123757501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).