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

C7H3ClFNO4 — CID 119001973

IUPAC2-chloro-3-fluoro-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(F)c1Cl
InChIInChI=1S/C7H3ClFNO4/c8-5-3(7(11)12)1-2-4(6(5)9)10(13)14/h1-2H,(H,11,12)
InChIKeyQNCFHPWARUOCOY-UHFFFAOYSA-N
MW219.55 g/mol
LogP2.09
Rot. Bonds2

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

2-chloro-3-fluoro-4-nitrobenzoic acid (PubChem CID 119001973) has the molecular formula C7H3ClFNO4 and a molecular weight of 219.55 g/mol. Its IUPAC name is 2-chloro-3-fluoro-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-4-nitrobenzoic acid
PubChem CID119001973
Molecular FormulaC7H3ClFNO4
Molecular Weight219.55 g/mol
Exact Mass218.97
IUPAC Name2-chloro-3-fluoro-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(F)c1Cl
InChIInChI=1S/C7H3ClFNO4/c8-5-3(7(11)12)1-2-4(6(5)9)10(13)14/h1-2H,(H,11,12)
InChIKeyQNCFHPWARUOCOY-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

3-fluoro-4-nitro-2-phosphanylbenzoic acid
CID 163242077
3-amino-2-chloro-4-nitrobenzoic acid
CID 10488942
2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid
CID 70181544
2-fluoro-3,4-dinitrobenzoic acid
CID 22925593
2-fluoro-3-methyl-4-nitrobenzoic acid
CID 122405032
3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879
CID 164568231
CID 164568231
2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid
CID 67908018
2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone
CID 131580406
3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid
CID 142641770
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
3,4-dichloro-2-nitrobenzoic acid
CID 20516693

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-4-nitrobenzoic acid?
The IUPAC name of 2-chloro-3-fluoro-4-nitrobenzoic acid (CID 119001973) is 2-chloro-3-fluoro-4-nitrobenzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-4-nitrobenzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(F)c1Cl.
What is the InChIKey of 2-chloro-3-fluoro-4-nitrobenzoic acid?
The InChIKey is QNCFHPWARUOCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClFNO4/c8-5-3(7(11)12)1-2-4(6(5)9)10(13)14/h1-2H,(H,11,12).
What are the key properties of 2-chloro-3-fluoro-4-nitrobenzoic acid?
2-chloro-3-fluoro-4-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 2-chloro-3-fluoro-4-nitrobenzoic acid is sourced from PubChem (CID 119001973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).