4-cyano-5-fluoro-2-nitrobenzoic acid

C8H3FN2O4 — CID 118460991

IUPAC4-cyano-5-fluoro-2-nitrobenzoic acid
SMILESN#Cc1cc([N+](=O)[O-])c(C(=O)O)cc1F
InChIInChI=1S/C8H3FN2O4/c9-6-2-5(8(12)13)7(11(14)15)1-4(6)3-10/h1-2H,(H,12,13)
InChIKeyIWILIWJZNHRIJP-UHFFFAOYSA-N
MW210.12 g/mol
LogP1.30
Rot. Bonds2

About 4-cyano-5-fluoro-2-nitrobenzoic acid

4-cyano-5-fluoro-2-nitrobenzoic acid (PubChem CID 118460991) has the molecular formula C8H3FN2O4 and a molecular weight of 210.12 g/mol. Its IUPAC name is 4-cyano-5-fluoro-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-cyano-5-fluoro-2-nitrobenzoic acid
PubChem CID118460991
Molecular FormulaC8H3FN2O4
Molecular Weight210.12 g/mol
Exact Mass210.01
IUPAC Name4-cyano-5-fluoro-2-nitrobenzoic acid
SMILESN#Cc1cc([N+](=O)[O-])c(C(=O)O)cc1F
InChIInChI=1S/C8H3FN2O4/c9-6-2-5(8(12)13)7(11(14)15)1-4(6)3-10/h1-2H,(H,12,13)
InChIKeyIWILIWJZNHRIJP-UHFFFAOYSA-N
XLogP1.30
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.12
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-cyano-2-fluoro-5-nitrobenzoic acid
CID 45073549
4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid
CID 131417827
2-fluoro-4-methyl-5-nitrobenzonitrile
CID 59089198
4-cyano-5-fluoro-2-methylbenzoic acid
CID 130980145
4-cyano-5-fluoro-2-methoxybenzoic acid
CID 131092344
2-chloro-4-cyano-5-nitrobenzoic acid
CID 119016703
5-(chloromethyl)-2-cyano-4-nitrobenzoic acid
CID 131489469
2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid
CID 117300905
2-cyano-4-ethyl-5-nitrobenzoic acid
CID 119005455
4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid
CID 169476351
2-cyano-4-nitrobenzoic acid
CID 14468708
2-(bromomethyl)-5-cyano-4-nitrobenzoic acid
CID 131620243

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-fluoro-2-nitrobenzoic acid?
The IUPAC name of 4-cyano-5-fluoro-2-nitrobenzoic acid (CID 118460991) is 4-cyano-5-fluoro-2-nitrobenzoic acid.
What is the SMILES notation for 4-cyano-5-fluoro-2-nitrobenzoic acid?
The canonical SMILES for 4-cyano-5-fluoro-2-nitrobenzoic acid is N#Cc1cc([N+](=O)[O-])c(C(=O)O)cc1F.
What is the InChIKey of 4-cyano-5-fluoro-2-nitrobenzoic acid?
The InChIKey is IWILIWJZNHRIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3FN2O4/c9-6-2-5(8(12)13)7(11(14)15)1-4(6)3-10/h1-2H,(H,12,13).
What are the key properties of 4-cyano-5-fluoro-2-nitrobenzoic acid?
4-cyano-5-fluoro-2-nitrobenzoic acid has a molecular weight of 210.12 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-fluoro-2-nitrobenzoic acid is sourced from PubChem (CID 118460991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).