4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid

C13H8ClIN2O4 — CID 107636167

IUPAC4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Nc2ccc(Cl)cc2I)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8ClIN2O4/c14-8-2-4-10(9(15)6-8)16-11-3-1-7(13(18)19)5-12(11)17(20)21/h1-6,16H,(H,18,19)
InChIKeyYFLCJOWTQYFZPI-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.29
Rot. Bonds4

About 4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid

4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid (PubChem CID 107636167) has the molecular formula C13H8ClIN2O4 and a molecular weight of 418.57 g/mol. Its IUPAC name is 4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid
PubChem CID107636167
Molecular FormulaC13H8ClIN2O4
Molecular Weight418.57 g/mol
Exact Mass417.92
IUPAC Name4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Nc2ccc(Cl)cc2I)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8ClIN2O4/c14-8-2-4-10(9(15)6-8)16-11-3-1-7(13(18)19)5-12(11)17(20)21/h1-6,16H,(H,18,19)
InChIKeyYFLCJOWTQYFZPI-UHFFFAOYSA-N
XLogP4.29
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.29
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

4-(2,4-dichloroanilino)-3-nitrobenzoic acid
CID 30053169
4-anilino-3-nitrobenzoic acid
CID 3824366
4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid
CID 115469376
1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone
CID 100567038
2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid
CID 139392419
3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid
CID 107607022
3-bromo-4-(2-iodo-4-nitroanilino)benzoic acid
CID 66094901
4-[(4-chloro-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid
CID 108744258
4-(2,6-dibromoanilino)-3-nitrobenzoic acid
CID 107600877
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
CID 115512561
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid?
The IUPAC name of 4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid (CID 107636167) is 4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid is O=C(O)c1ccc(Nc2ccc(Cl)cc2I)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid?
The InChIKey is YFLCJOWTQYFZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClIN2O4/c14-8-2-4-10(9(15)6-8)16-11-3-1-7(13(18)19)5-12(11)17(20)21/h1-6,16H,(H,18,19).
What are the key properties of 4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid?
4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid has a molecular weight of 418.57 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid is sourced from PubChem (CID 107636167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).