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

C13H8ClIN2O4 — CID 107607022

IUPAC3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Nc2ccc(I)cc2Cl)c1
InChIInChI=1S/C13H8ClIN2O4/c14-9-6-8(15)2-3-10(9)16-11-5-7(13(18)19)1-4-12(11)17(20)21/h1-6,16H,(H,18,19)
InChIKeyUWVQRDDBWHFSRI-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.29
Rot. Bonds4

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

3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid (PubChem CID 107607022) has the molecular formula C13H8ClIN2O4 and a molecular weight of 418.57 g/mol. Its IUPAC name is 3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid
PubChem CID107607022
Molecular FormulaC13H8ClIN2O4
Molecular Weight418.57 g/mol
Exact Mass417.92
IUPAC Name3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Nc2ccc(I)cc2Cl)c1
InChIInChI=1S/C13H8ClIN2O4/c14-9-6-8(15)2-3-10(9)16-11-5-7(13(18)19)1-4-12(11)17(20)21/h1-6,16H,(H,18,19)
InChIKeyUWVQRDDBWHFSRI-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-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid
CID 115469376
N-(2-chloro-4-iodophenyl)-3-fluoro-4-nitrobenzamide
CID 62680232
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
4-nitro-3-(4-propan-2-ylanilino)benzoic acid
CID 155290351
4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid
CID 107636167
3-(2-bromoanilino)-4-nitrobenzoic acid
CID 82784705
3-(2-methylanilino)-4-nitrobenzoic acid
CID 82784154
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-(2,3-dimethylanilino)-4-nitrobenzoic acid
CID 82769872
3-(4-iodo-2-nitroanilino)benzoic acid
CID 66064658
2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid
CID 45345771

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid?
The IUPAC name of 3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid (CID 107607022) is 3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid?
The canonical SMILES for 3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(Nc2ccc(I)cc2Cl)c1.
What is the InChIKey of 3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid?
The InChIKey is UWVQRDDBWHFSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClIN2O4/c14-9-6-8(15)2-3-10(9)16-11-5-7(13(18)19)1-4-12(11)17(20)21/h1-6,16H,(H,18,19).
What are the key properties of 3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid?
3-(2-chloro-4-iodoanilino)-4-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 3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid is sourced from PubChem (CID 107607022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).