3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid

C14H11FN2O4 — CID 115542088

IUPAC3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid
SMILESCc1ccc(F)cc1Nc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H11FN2O4/c1-8-5-6-9(15)7-12(8)16-11-4-2-3-10(14(18)19)13(11)17(20)21/h2-7,16H,1H3,(H,18,19)
InChIKeyJWXOONOBAAZHOR-UHFFFAOYSA-N
MW290.25 g/mol
LogP3.48
Rot. Bonds4

About 3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid

3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid (PubChem CID 115542088) has the molecular formula C14H11FN2O4 and a molecular weight of 290.25 g/mol. Its IUPAC name is 3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid
PubChem CID115542088
Molecular FormulaC14H11FN2O4
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC Name3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid
SMILESCc1ccc(F)cc1Nc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H11FN2O4/c1-8-5-6-9(15)7-12(8)16-11-4-2-3-10(14(18)19)13(11)17(20)21/h2-7,16H,1H3,(H,18,19)
InChIKeyJWXOONOBAAZHOR-UHFFFAOYSA-N
XLogP3.48
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 53.48
H-Bond Donors ≤ 52
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

3-(2,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542063
3-(3,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542113
3-(2-bromo-3-methylanilino)-2-nitrobenzoic acid
CID 115542604
3-(5-chloro-2-fluoroanilino)-2-nitrobenzoic acid
CID 115542164
3-amino-N-(5-fluoro-2-methylphenyl)-2-nitrobenzamide
CID 115548339
3-(2-chloroanilino)-2-nitrobenzoic acid
CID 115542075
3-(2,5-dibromoanilino)-2-nitrobenzoic acid
CID 115542274
3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid
CID 104779774
5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid
CID 104835176
2-amino-N-(5-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 115678487
N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline
CID 107637212
2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid
CID 45117712

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid?
The IUPAC name of 3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid (CID 115542088) is 3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid?
The canonical SMILES for 3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid is Cc1ccc(F)cc1Nc1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid?
The InChIKey is JWXOONOBAAZHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4/c1-8-5-6-9(15)7-12(8)16-11-4-2-3-10(14(18)19)13(11)17(20)21/h2-7,16H,1H3,(H,18,19).
What are the key properties of 3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid?
3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid has a molecular weight of 290.25 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid is sourced from PubChem (CID 115542088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).