3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid

C13H8FIN2O4 — CID 66088297

IUPAC3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid
SMILESO=C(O)c1cccc(Nc2cc(F)c(I)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H8FIN2O4/c14-9-5-11(12(17(20)21)6-10(9)15)16-8-3-1-2-7(4-8)13(18)19/h1-6,16H,(H,18,19)
InChIKeyVGEOCLSFFMKEDF-UHFFFAOYSA-N
MW402.12 g/mol
LogP3.78
Rot. Bonds4

About 3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid

3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid (PubChem CID 66088297) has the molecular formula C13H8FIN2O4 and a molecular weight of 402.12 g/mol. Its IUPAC name is 3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid.

Molecular Properties

Compound Name3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid
PubChem CID66088297
Molecular FormulaC13H8FIN2O4
Molecular Weight402.12 g/mol
Exact Mass401.95
IUPAC Name3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid
SMILESO=C(O)c1cccc(Nc2cc(F)c(I)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H8FIN2O4/c14-9-5-11(12(17(20)21)6-10(9)15)16-8-3-1-2-7(4-8)13(18)19/h1-6,16H,(H,18,19)
InChIKeyVGEOCLSFFMKEDF-UHFFFAOYSA-N
XLogP3.78
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.12
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

3-(4-iodo-2-nitroanilino)benzoic acid
CID 66064658
3-(3-fluoro-2-nitroanilino)benzoic acid
CID 60783255
3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylbenzoic acid
CID 66086566
4-anilino-3-nitrobenzoic acid
CID 3824366
3-(3-methylsulfanylanilino)-4-nitrobenzoic acid
CID 82769534
3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid
CID 2857963
3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid
CID 82769588
3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid
CID 155290854
3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid
CID 45407612
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
CID 9281459
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid?
The IUPAC name of 3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid (CID 66088297) is 3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid.
What is the SMILES notation for 3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid?
The canonical SMILES for 3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid is O=C(O)c1cccc(Nc2cc(F)c(I)cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid?
The InChIKey is VGEOCLSFFMKEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FIN2O4/c14-9-5-11(12(17(20)21)6-10(9)15)16-8-3-1-2-7(4-8)13(18)19/h1-6,16H,(H,18,19).
What are the key properties of 3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid?
3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid has a molecular weight of 402.12 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid is sourced from PubChem (CID 66088297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).