2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid

C14H11FN2O4 — CID 107793349

IUPAC2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid
SMILESCc1ccc(Nc2ccc(C(=O)O)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11FN2O4/c1-8-2-3-10(7-13(8)17(20)21)16-9-4-5-11(14(18)19)12(15)6-9/h2-7,16H,1H3,(H,18,19)
InChIKeyWGENKCUDDKOGBP-UHFFFAOYSA-N
MW290.25 g/mol
LogP3.48
Rot. Bonds4

About 2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid

2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid (PubChem CID 107793349) has the molecular formula C14H11FN2O4 and a molecular weight of 290.25 g/mol. Its IUPAC name is 2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid
PubChem CID107793349
Molecular FormulaC14H11FN2O4
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC Name2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid
SMILESCc1ccc(Nc2ccc(C(=O)O)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11FN2O4/c1-8-2-3-10(7-13(8)17(20)21)16-9-4-5-11(14(18)19)12(15)6-9/h2-7,16H,1H3,(H,18,19)
InChIKeyWGENKCUDDKOGBP-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

2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid
CID 107793252
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605
4-amino-2-fluoro-N-(4-methyl-3-nitrophenyl)benzamide
CID 107793705
4-(3,4-difluoroanilino)-2-methylbenzoic acid
CID 113399992
2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid
CID 107793335
2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid
CID 62912626
2-methyl-5-(4-methyl-2-nitroanilino)benzoic acid
CID 63654393
5-chloro-2-(4-methyl-3-nitroanilino)benzamide
CID 141087466
2-chloro-4-fluoro-N-(4-methyl-3-nitrophenyl)benzamide
CID 26576304
2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid
CID 55131899
4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 114002149
5-(4-methylsulfanylanilino)-2-nitrobenzoic acid
CID 29274474

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid?
The IUPAC name of 2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid (CID 107793349) is 2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid?
The canonical SMILES for 2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid is Cc1ccc(Nc2ccc(C(=O)O)c(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid?
The InChIKey is WGENKCUDDKOGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4/c1-8-2-3-10(7-13(8)17(20)21)16-9-4-5-11(14(18)19)12(15)6-9/h2-7,16H,1H3,(H,18,19).
What are the key properties of 2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid?
2-fluoro-4-(4-methyl-3-nitroanilino)benzoic 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 2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid is sourced from PubChem (CID 107793349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).