2-(2-chloro-4-fluoro-5-nitrophenyl)propanoic acid

C9H7ClFNO4 — CID 54017975

IUPAC2-(2-chloro-4-fluoro-5-nitrophenyl)propanoic acid
SMILESCC(C(=O)O)c1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C9H7ClFNO4/c1-4(9(13)14)5-2-8(12(15)16)7(11)3-6(5)10/h2-4H,1H3,(H,13,14)
InChIKeyKWXJMHOILQOPCE-UHFFFAOYSA-N
MW247.61 g/mol
LogP2.58
Rot. Bonds3

About 2-(2-chloro-4-fluoro-5-nitrophenyl)propanoic acid

2-(2-chloro-4-fluoro-5-nitrophenyl)propanoic acid (PubChem CID 54017975) has the molecular formula C9H7ClFNO4 and a molecular weight of 247.61 g/mol. Its IUPAC name is 2-(2-chloro-4-fluoro-5-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-chloro-4-fluoro-5-nitrophenyl)propanoic acid
PubChem CID54017975
Molecular FormulaC9H7ClFNO4
Molecular Weight247.61 g/mol
Exact Mass247.00
IUPAC Name2-(2-chloro-4-fluoro-5-nitrophenyl)propanoic acid
SMILESCC(C(=O)O)c1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C9H7ClFNO4/c1-4(9(13)14)5-2-8(12(15)16)7(11)3-6(5)10/h2-4H,1H3,(H,13,14)
InChIKeyKWXJMHOILQOPCE-UHFFFAOYSA-N
XLogP2.58
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.61
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-(2-chloro-4-fluoro-5-nitrophenyl)propanoic acid?
The IUPAC name of 2-(2-chloro-4-fluoro-5-nitrophenyl)propanoic acid (CID 54017975) is 2-(2-chloro-4-fluoro-5-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(2-chloro-4-fluoro-5-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(2-chloro-4-fluoro-5-nitrophenyl)propanoic acid is CC(C(=O)O)c1cc([N+](=O)[O-])c(F)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-fluoro-5-nitrophenyl)propanoic acid?
The InChIKey is KWXJMHOILQOPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO4/c1-4(9(13)14)5-2-8(12(15)16)7(11)3-6(5)10/h2-4H,1H3,(H,13,14).
What are the key properties of 2-(2-chloro-4-fluoro-5-nitrophenyl)propanoic acid?
2-(2-chloro-4-fluoro-5-nitrophenyl)propanoic acid has a molecular weight of 247.61 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluoro-5-nitrophenyl)propanoic acid is sourced from PubChem (CID 54017975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).