2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid

C9H5ClFNO6 — CID 70181544

IUPAC2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1ccc([N+](=O)[O-])c(F)c1Cl
InChIInChI=1S/C9H5ClFNO6/c10-6-3(5(8(13)14)9(15)16)1-2-4(7(6)11)12(17)18/h1-2,5H,(H,13,14)(H,15,16)
InChIKeyLEJTVIINRIZEFM-UHFFFAOYSA-N
MW277.59 g/mol
LogP1.64
Rot. Bonds4

About 2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid

2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid (PubChem CID 70181544) has the molecular formula C9H5ClFNO6 and a molecular weight of 277.59 g/mol. Its IUPAC name is 2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid
PubChem CID70181544
Molecular FormulaC9H5ClFNO6
Molecular Weight277.59 g/mol
Exact Mass276.98
IUPAC Name2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1ccc([N+](=O)[O-])c(F)c1Cl
InChIInChI=1S/C9H5ClFNO6/c10-6-3(5(8(13)14)9(15)16)1-2-4(7(6)11)12(17)18/h1-2,5H,(H,13,14)(H,15,16)
InChIKeyLEJTVIINRIZEFM-UHFFFAOYSA-N
XLogP1.64
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.59
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-3-fluoro-4-nitrobenzoic acid
CID 119001973
CID 164568231
CID 164568231
2-(2-nitrophenyl)propanedioic acid
CID 18413218
1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone
CID 171008037
3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879
2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid
CID 123783707
3-fluoro-4-nitro-2-phosphanylbenzoic acid
CID 163242077
1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone
CID 171021470
2-(2,6-difluoro-3-nitrophenyl)propanoic acid
CID 57371352
2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene
CID 125116419
2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid
CID 75488559
2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone
CID 131580406

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid?
The IUPAC name of 2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid (CID 70181544) is 2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid.
What is the SMILES notation for 2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid?
The canonical SMILES for 2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid is O=C(O)C(C(=O)O)c1ccc([N+](=O)[O-])c(F)c1Cl.
What is the InChIKey of 2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid?
The InChIKey is LEJTVIINRIZEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO6/c10-6-3(5(8(13)14)9(15)16)1-2-4(7(6)11)12(17)18/h1-2,5H,(H,13,14)(H,15,16).
What are the key properties of 2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid?
2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid has a molecular weight of 277.59 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid is sourced from PubChem (CID 70181544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).