2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid

C8H5ClFNO4 — CID 23284725

IUPAC2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid
SMILESCc1cc(C(=O)O)c(Cl)c([N+](=O)[O-])c1F
InChIInChI=1S/C8H5ClFNO4/c1-3-2-4(8(12)13)5(9)7(6(3)10)11(14)15/h2H,1H3,(H,12,13)
InChIKeyUSHXJAXMOKEHIU-UHFFFAOYSA-N
MW233.58 g/mol
LogP2.39
Rot. Bonds2

About 2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid

2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid (PubChem CID 23284725) has the molecular formula C8H5ClFNO4 and a molecular weight of 233.58 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid
PubChem CID23284725
Molecular FormulaC8H5ClFNO4
Molecular Weight233.58 g/mol
Exact Mass232.99
IUPAC Name2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid
SMILESCc1cc(C(=O)O)c(Cl)c([N+](=O)[O-])c1F
InChIInChI=1S/C8H5ClFNO4/c1-3-2-4(8(12)13)5(9)7(6(3)10)11(14)15/h2H,1H3,(H,12,13)
InChIKeyUSHXJAXMOKEHIU-UHFFFAOYSA-N
XLogP2.39
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.58
LogP ≤ 52.39
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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Related Compounds

1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene
CID 175351754
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
2,5-difluoro-3-methyl-4-nitrobenzoic acid
CID 23284780
3-chloro-5-methyl-2-nitrobenzoic acid
CID 130775428
1,2,4-trifluoro-5-methyl-3-nitrobenzene
CID 23616418
3,5-dimethyl-2-nitrobenzoic acid
CID 19863989
4-bromo-2,5-dimethyl-3-nitrobenzoic acid
CID 89052695
4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid
CID 139696643
5-chloro-2-fluoro-3-methylbenzoic acid
CID 79002360
2-chloro-5-fluoro-3-methylbenzoic acid
CID 53430534
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid
CID 90039244

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid?
The IUPAC name of 2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid (CID 23284725) is 2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid.
What is the SMILES notation for 2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid?
The canonical SMILES for 2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid is Cc1cc(C(=O)O)c(Cl)c([N+](=O)[O-])c1F.
What is the InChIKey of 2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid?
The InChIKey is USHXJAXMOKEHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFNO4/c1-3-2-4(8(12)13)5(9)7(6(3)10)11(14)15/h2H,1H3,(H,12,13).
What are the key properties of 2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid?
2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid has a molecular weight of 233.58 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid is sourced from PubChem (CID 23284725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).