3-chloro-2-fluoro-6-nitrobenzoic acid

C7H3ClFNO4 — CID 130848879

IUPAC3-chloro-2-fluoro-6-nitrobenzoic acid
SMILESO=C(O)c1c([N+](=O)[O-])ccc(Cl)c1F
InChIInChI=1S/C7H3ClFNO4/c8-3-1-2-4(10(13)14)5(6(3)9)7(11)12/h1-2H,(H,11,12)
InChIKeyKNSGQKITJYPGQB-UHFFFAOYSA-N
MW219.55 g/mol
LogP2.09
Rot. Bonds2

About 3-chloro-2-fluoro-6-nitrobenzoic acid

3-chloro-2-fluoro-6-nitrobenzoic acid (PubChem CID 130848879) has the molecular formula C7H3ClFNO4 and a molecular weight of 219.55 g/mol. Its IUPAC name is 3-chloro-2-fluoro-6-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-fluoro-6-nitrobenzoic acid
PubChem CID130848879
Molecular FormulaC7H3ClFNO4
Molecular Weight219.55 g/mol
Exact Mass218.97
IUPAC Name3-chloro-2-fluoro-6-nitrobenzoic acid
SMILESO=C(O)c1c([N+](=O)[O-])ccc(Cl)c1F
InChIInChI=1S/C7H3ClFNO4/c8-3-1-2-4(10(13)14)5(6(3)9)7(11)12/h1-2H,(H,11,12)
InChIKeyKNSGQKITJYPGQB-UHFFFAOYSA-N
XLogP2.09
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.55
LogP ≤ 52.09
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

2-chloro-6-nitrobenzoic acid
CID 170923318
1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone
CID 171008037
3-(difluoromethoxy)-2-fluoro-6-nitrobenzoic acid
CID 171031947
2-chloro-3-fluoro-4-nitrobenzoic acid
CID 119001973
2-fluoro-6-nitrobenzoic acid
CID 603758
2-chloro-3-nitro-6-sulfanylbenzoic acid
CID 142192680
1-chloro-2-fluoro-3-methoxy-4-nitrobenzene
CID 130615182
3-chloro-2-methyl-6-nitrobenzamide
CID 131072971
6-fluoro-2-iodo-3-nitrobenzoic acid
CID 131545530
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
3-chloro-2-fluoro-6-[[(Z)-2-nitroethenyl]amino]benzoic acid
CID 90241955
1-(3-chloro-2-fluoro-6-nitrophenoxy)propan-2-one
CID 13188586

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-6-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-fluoro-6-nitrobenzoic acid (CID 130848879) is 3-chloro-2-fluoro-6-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-fluoro-6-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-fluoro-6-nitrobenzoic acid is O=C(O)c1c([N+](=O)[O-])ccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-6-nitrobenzoic acid?
The InChIKey is KNSGQKITJYPGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClFNO4/c8-3-1-2-4(10(13)14)5(6(3)9)7(11)12/h1-2H,(H,11,12).
What are the key properties of 3-chloro-2-fluoro-6-nitrobenzoic acid?
3-chloro-2-fluoro-6-nitrobenzoic acid has a molecular weight of 219.55 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-6-nitrobenzoic acid is sourced from PubChem (CID 130848879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).