4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid

C8H4ClF2NO4 — CID 139696643

IUPAC4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid
SMILESCc1c(F)c(C(=O)O)c([N+](=O)[O-])c(F)c1Cl
InChIInChI=1S/C8H4ClF2NO4/c1-2-4(9)6(11)7(12(15)16)3(5(2)10)8(13)14/h1H3,(H,13,14)
InChIKeyLLTAEUXCVXTJOR-UHFFFAOYSA-N
MW251.57 g/mol
LogP2.53
Rot. Bonds2

About 4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid

4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid (PubChem CID 139696643) has the molecular formula C8H4ClF2NO4 and a molecular weight of 251.57 g/mol. Its IUPAC name is 4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid.

Molecular Properties

Compound Name4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid
PubChem CID139696643
Molecular FormulaC8H4ClF2NO4
Molecular Weight251.57 g/mol
Exact Mass250.98
IUPAC Name4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid
SMILESCc1c(F)c(C(=O)O)c([N+](=O)[O-])c(F)c1Cl
InChIInChI=1S/C8H4ClF2NO4/c1-2-4(9)6(11)7(12(15)16)3(5(2)10)8(13)14/h1H3,(H,13,14)
InChIKeyLLTAEUXCVXTJOR-UHFFFAOYSA-N
XLogP2.53
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.57
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-4,5,6-trifluoro-3-methylbenzoic acid
CID 90460489
2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride
CID 135378903
2,6-dichloro-4-methyl-5-nitropyridine-3-carboxylic acid
CID 71414970
2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid
CID 23284725
2,6-dichloro-3,5-difluoro-4-nitrophenol
CID 14405001
1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene
CID 118841547
6-chloro-3-methyl-2-nitrobenzoic acid
CID 130611710
4-azido-2,3,5-trifluoro-6-nitrobenzoic acid
CID 14642576
2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid
CID 174494809
2,5-difluoro-3-methyl-4-nitrobenzoic acid
CID 23284780
1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
CID 53429897
3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid?
The IUPAC name of 4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid (CID 139696643) is 4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid.
What is the SMILES notation for 4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid?
The canonical SMILES for 4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid is Cc1c(F)c(C(=O)O)c([N+](=O)[O-])c(F)c1Cl.
What is the InChIKey of 4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid?
The InChIKey is LLTAEUXCVXTJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO4/c1-2-4(9)6(11)7(12(15)16)3(5(2)10)8(13)14/h1H3,(H,13,14).
What are the key properties of 4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid?
4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid has a molecular weight of 251.57 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid is sourced from PubChem (CID 139696643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).