3-chloro-2,4,5-trifluoro-6-nitrosobenzoic acid

C7HClF3NO3 — CID 90064454

IUPAC3-chloro-2,4,5-trifluoro-6-nitrosobenzoic acid
SMILESO=Nc1c(F)c(F)c(Cl)c(F)c1C(=O)O
InChIInChI=1S/C7HClF3NO3/c8-2-3(9)1(7(13)14)6(12-15)5(11)4(2)10/h(H,13,14)
InChIKeyRBQWPUCASLIHHP-UHFFFAOYSA-N
MW239.54 g/mol
LogP2.85
Rot. Bonds2

About 3-chloro-2,4,5-trifluoro-6-nitrosobenzoic acid

3-chloro-2,4,5-trifluoro-6-nitrosobenzoic acid (PubChem CID 90064454) has the molecular formula C7HClF3NO3 and a molecular weight of 239.54 g/mol. Its IUPAC name is 3-chloro-2,4,5-trifluoro-6-nitrosobenzoic acid.

Molecular Properties

Compound Name3-chloro-2,4,5-trifluoro-6-nitrosobenzoic acid
PubChem CID90064454
Molecular FormulaC7HClF3NO3
Molecular Weight239.54 g/mol
Exact Mass238.96
IUPAC Name3-chloro-2,4,5-trifluoro-6-nitrosobenzoic acid
SMILESO=Nc1c(F)c(F)c(Cl)c(F)c1C(=O)O
InChIInChI=1S/C7HClF3NO3/c8-2-3(9)1(7(13)14)6(12-15)5(11)4(2)10/h(H,13,14)
InChIKeyRBQWPUCASLIHHP-UHFFFAOYSA-N
XLogP2.85
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.54
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,4,5-trifluoro-6-nitrosobenzoic acid?
The IUPAC name of 3-chloro-2,4,5-trifluoro-6-nitrosobenzoic acid (CID 90064454) is 3-chloro-2,4,5-trifluoro-6-nitrosobenzoic acid.
What is the SMILES notation for 3-chloro-2,4,5-trifluoro-6-nitrosobenzoic acid?
The canonical SMILES for 3-chloro-2,4,5-trifluoro-6-nitrosobenzoic acid is O=Nc1c(F)c(F)c(Cl)c(F)c1C(=O)O.
What is the InChIKey of 3-chloro-2,4,5-trifluoro-6-nitrosobenzoic acid?
The InChIKey is RBQWPUCASLIHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HClF3NO3/c8-2-3(9)1(7(13)14)6(12-15)5(11)4(2)10/h(H,13,14).
What are the key properties of 3-chloro-2,4,5-trifluoro-6-nitrosobenzoic acid?
3-chloro-2,4,5-trifluoro-6-nitrosobenzoic acid has a molecular weight of 239.54 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,4,5-trifluoro-6-nitrosobenzoic acid is sourced from PubChem (CID 90064454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).