4-amino-2-fluoro-5-nitrobenzoate

C7H4FN2O4- — CID 59785336

IUPAC4-amino-2-fluoro-5-nitrobenzoate
SMILESNc1cc(F)c(C(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H5FN2O4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,9H2,(H,11,12)/p-1
InChIKeyLUOJJGUZYDDOBW-UHFFFAOYSA-M
MW199.12 g/mol
LogP-0.32
Rot. Bonds2

About 4-amino-2-fluoro-5-nitrobenzoate

4-amino-2-fluoro-5-nitrobenzoate (PubChem CID 59785336) has the molecular formula C7H4FN2O4- and a molecular weight of 199.12 g/mol. Its IUPAC name is 4-amino-2-fluoro-5-nitrobenzoate.

Molecular Properties

Compound Name4-amino-2-fluoro-5-nitrobenzoate
PubChem CID59785336
Molecular FormulaC7H4FN2O4-
Molecular Weight199.12 g/mol
Exact Mass199.02
IUPAC Name4-amino-2-fluoro-5-nitrobenzoate
SMILESNc1cc(F)c(C(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H5FN2O4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,9H2,(H,11,12)/p-1
InChIKeyLUOJJGUZYDDOBW-UHFFFAOYSA-M
XLogP-0.32
TPSA109.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.12
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(4-amino-2-fluoro-5-nitrophenyl)-2-bromoethanone
CID 171018225
sodium 4-amino-2-methoxy-5-nitrobenzoate
CID 21275767
4-amino-5-nitrobenzene-1,2-dicarboxamide
CID 146673880
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid
CID 158896033
5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid
CID 159447997
1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171034005
azanium 5-amino-4-chloro-2-nitrobenzoate
CID 132962458
2-amino-4,5-dinitrobenzamide
CID 119012907
5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid
CID 66765408
N-tert-butyl-2,4-difluoro-5-nitrobenzamide
CID 64592660
2-bromo-5-fluoro-4-nitroaniline
CID 57488513

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluoro-5-nitrobenzoate?
The IUPAC name of 4-amino-2-fluoro-5-nitrobenzoate (CID 59785336) is 4-amino-2-fluoro-5-nitrobenzoate.
What is the SMILES notation for 4-amino-2-fluoro-5-nitrobenzoate?
The canonical SMILES for 4-amino-2-fluoro-5-nitrobenzoate is Nc1cc(F)c(C(=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-2-fluoro-5-nitrobenzoate?
The InChIKey is LUOJJGUZYDDOBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5FN2O4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,9H2,(H,11,12)/p-1.
What are the key properties of 4-amino-2-fluoro-5-nitrobenzoate?
4-amino-2-fluoro-5-nitrobenzoate has a molecular weight of 199.12 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-fluoro-5-nitrobenzoate is sourced from PubChem (CID 59785336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).