3-fluoro-4-nitro-2-phosphanylbenzoic acid

C7H5FNO4P — CID 163242077

IUPAC3-fluoro-4-nitro-2-phosphanylbenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(F)c1P
InChIInChI=1S/C7H5FNO4P/c8-5-4(9(12)13)2-1-3(6(5)14)7(10)11/h1-2H,14H2,(H,10,11)
InChIKeyDPKDVAHASYBZJI-UHFFFAOYSA-N
MW217.09 g/mol
LogP0.93
Rot. Bonds2

About 3-fluoro-4-nitro-2-phosphanylbenzoic acid

3-fluoro-4-nitro-2-phosphanylbenzoic acid (PubChem CID 163242077) has the molecular formula C7H5FNO4P and a molecular weight of 217.09 g/mol. Its IUPAC name is 3-fluoro-4-nitro-2-phosphanylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-nitro-2-phosphanylbenzoic acid
PubChem CID163242077
Molecular FormulaC7H5FNO4P
Molecular Weight217.09 g/mol
Exact Mass216.99
IUPAC Name3-fluoro-4-nitro-2-phosphanylbenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(F)c1P
InChIInChI=1S/C7H5FNO4P/c8-5-4(9(12)13)2-1-3(6(5)14)7(10)11/h1-2H,14H2,(H,10,11)
InChIKeyDPKDVAHASYBZJI-UHFFFAOYSA-N
XLogP0.93
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.09
LogP ≤ 50.93
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-fluoro-4-nitrobenzoic acid
CID 119001973
2-fluoro-3,4-dinitrobenzoic acid
CID 22925593
2-fluoro-3-methyl-4-nitrobenzoic acid
CID 122405032
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
3,4-difluoro-2-methyl-5-nitrobenzoic acid
CID 143382870
1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone
CID 171021470
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone
CID 131580406
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
CID 131882464
CID 131882464
sodium 6-carboxy-2,3-dinitrophenolate
CID 131712682
3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-nitro-2-phosphanylbenzoic acid?
The IUPAC name of 3-fluoro-4-nitro-2-phosphanylbenzoic acid (CID 163242077) is 3-fluoro-4-nitro-2-phosphanylbenzoic acid.
What is the SMILES notation for 3-fluoro-4-nitro-2-phosphanylbenzoic acid?
The canonical SMILES for 3-fluoro-4-nitro-2-phosphanylbenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(F)c1P.
What is the InChIKey of 3-fluoro-4-nitro-2-phosphanylbenzoic acid?
The InChIKey is DPKDVAHASYBZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FNO4P/c8-5-4(9(12)13)2-1-3(6(5)14)7(10)11/h1-2H,14H2,(H,10,11).
What are the key properties of 3-fluoro-4-nitro-2-phosphanylbenzoic acid?
3-fluoro-4-nitro-2-phosphanylbenzoic acid has a molecular weight of 217.09 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-nitro-2-phosphanylbenzoic acid is sourced from PubChem (CID 163242077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).