2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid

C9H6FNO5 — CID 171015626

IUPAC2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid
SMILESO=Cc1cc(F)cc([N+](=O)[O-])c1CC(=O)O
InChIInChI=1S/C9H6FNO5/c10-6-1-5(4-12)7(3-9(13)14)8(2-6)11(15)16/h1-2,4H,3H2,(H,13,14)
InChIKeyHVAUTYBTIQLJGN-UHFFFAOYSA-N
MW227.15 g/mol
LogP1.17
Rot. Bonds4

About 2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid

2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid (PubChem CID 171015626) has the molecular formula C9H6FNO5 and a molecular weight of 227.15 g/mol. Its IUPAC name is 2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid
PubChem CID171015626
Molecular FormulaC9H6FNO5
Molecular Weight227.15 g/mol
Exact Mass227.02
IUPAC Name2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid
SMILESO=Cc1cc(F)cc([N+](=O)[O-])c1CC(=O)O
InChIInChI=1S/C9H6FNO5/c10-6-1-5(4-12)7(3-9(13)14)8(2-6)11(15)16/h1-2,4H,3H2,(H,13,14)
InChIKeyHVAUTYBTIQLJGN-UHFFFAOYSA-N
XLogP1.17
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.15
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(bromomethyl)-5-fluoro-3-nitrophenyl]acetic acid
CID 171011427
4-fluoro-2-formyl-6-nitrobenzoyl chloride
CID 171014702
2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid
CID 171023666
2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid
CID 171014462
5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde
CID 100581230
2-(5-fluoro-3-nitro-2-pyridinyl)acetic acid
CID 130830429
2-(4-formyl-2-nitrophenyl)acetic acid
CID 22931275
2-[4-fluoro-2-nitro-6-(trifluoromethyl)phenyl]acetamide
CID 91316298
(2-chloro-4-fluoro-6-nitrophenyl)methanamine
CID 171016253
2-(5-bromo-2-fluoro-4-nitrophenyl)acetic acid
CID 90489680
methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate
CID 171010654
2,5-difluoro-3-nitrobenzoic acid
CID 15622527

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid?
The IUPAC name of 2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid (CID 171015626) is 2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid?
The canonical SMILES for 2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid is O=Cc1cc(F)cc([N+](=O)[O-])c1CC(=O)O.
What is the InChIKey of 2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid?
The InChIKey is HVAUTYBTIQLJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO5/c10-6-1-5(4-12)7(3-9(13)14)8(2-6)11(15)16/h1-2,4H,3H2,(H,13,14).
What are the key properties of 2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid?
2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid has a molecular weight of 227.15 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid is sourced from PubChem (CID 171015626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).