3-amino-4-fluoro-2-nitrobenzoic acid

C7H5FN2O4 — CID 122687122

IUPAC3-amino-4-fluoro-2-nitrobenzoic acid
SMILESNc1c(F)ccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C7H5FN2O4/c8-4-2-1-3(7(11)12)6(5(4)9)10(13)14/h1-2H,9H2,(H,11,12)
InChIKeyYSSVFSCEZMFQIA-UHFFFAOYSA-N
MW200.12 g/mol
LogP1.01
Rot. Bonds2

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

3-amino-4-fluoro-2-nitrobenzoic acid (PubChem CID 122687122) has the molecular formula C7H5FN2O4 and a molecular weight of 200.12 g/mol. Its IUPAC name is 3-amino-4-fluoro-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-amino-4-fluoro-2-nitrobenzoic acid
PubChem CID122687122
Molecular FormulaC7H5FN2O4
Molecular Weight200.12 g/mol
Exact Mass200.02
IUPAC Name3-amino-4-fluoro-2-nitrobenzoic acid
SMILESNc1c(F)ccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C7H5FN2O4/c8-4-2-1-3(7(11)12)6(5(4)9)10(13)14/h1-2H,9H2,(H,11,12)
InChIKeyYSSVFSCEZMFQIA-UHFFFAOYSA-N
XLogP1.01
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.12
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2,4-difluoro-3-nitrobenzoic acid
CID 69257842
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
3-chloro-6-fluoro-2-nitroaniline
CID 123133688
2-(difluoromethoxy)-4-fluoro-3-nitrobenzoic acid
CID 171031938
3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid
CID 171031948
2-fluoro-3,4-dinitrobenzoic acid
CID 22925593
3-(chloromethyl)-6-fluoro-2-nitroaniline
CID 130848231
2-amino-4-fluorobenzene-1,3-dicarboxylic acid
CID 121254589
6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid
CID 22671474
3,5-difluoro-2-nitrobenzoic acid
CID 2783365
4-fluoro-3-methyl-2-nitrobenzamide
CID 131120224
3,6-difluoro-2-nitrobenzamide
CID 131169296

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-2-nitrobenzoic acid?
The IUPAC name of 3-amino-4-fluoro-2-nitrobenzoic acid (CID 122687122) is 3-amino-4-fluoro-2-nitrobenzoic acid.
What is the SMILES notation for 3-amino-4-fluoro-2-nitrobenzoic acid?
The canonical SMILES for 3-amino-4-fluoro-2-nitrobenzoic acid is Nc1c(F)ccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-4-fluoro-2-nitrobenzoic acid?
The InChIKey is YSSVFSCEZMFQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FN2O4/c8-4-2-1-3(7(11)12)6(5(4)9)10(13)14/h1-2H,9H2,(H,11,12).
What are the key properties of 3-amino-4-fluoro-2-nitrobenzoic acid?
3-amino-4-fluoro-2-nitrobenzoic acid has a molecular weight of 200.12 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-2-nitrobenzoic acid is sourced from PubChem (CID 122687122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).