4-(4-iodoanilino)-3,5-dinitrobenzoic acid

C13H8IN3O6 — CID 23797171

IUPAC4-(4-iodoanilino)-3,5-dinitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(Nc2ccc(I)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8IN3O6/c14-8-1-3-9(4-2-8)15-12-10(16(20)21)5-7(13(18)19)6-11(12)17(22)23/h1-6,15H,(H,18,19)
InChIKeyCVAYOXZHBKJNKQ-UHFFFAOYSA-N
MW429.13 g/mol
LogP3.55
Rot. Bonds5

About 4-(4-iodoanilino)-3,5-dinitrobenzoic acid

4-(4-iodoanilino)-3,5-dinitrobenzoic acid (PubChem CID 23797171) has the molecular formula C13H8IN3O6 and a molecular weight of 429.13 g/mol. Its IUPAC name is 4-(4-iodoanilino)-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name4-(4-iodoanilino)-3,5-dinitrobenzoic acid
PubChem CID23797171
Molecular FormulaC13H8IN3O6
Molecular Weight429.13 g/mol
Exact Mass428.95
IUPAC Name4-(4-iodoanilino)-3,5-dinitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(Nc2ccc(I)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8IN3O6/c14-8-1-3-9(4-2-8)15-12-10(16(20)21)5-7(13(18)19)6-11(12)17(22)23/h1-6,15H,(H,18,19)
InChIKeyCVAYOXZHBKJNKQ-UHFFFAOYSA-N
XLogP3.55
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.13
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

sodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate
CID 90475209
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
4-anilino-3,5-dinitrobenzohydrazide
CID 132593734
4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
CID 5241323
4-(3,4-dimethylanilino)-3,5-dinitrobenzoate
CID 7183810
methyl 4-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593750
4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride
CID 132591591
4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride
CID 132593901
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
4-acetamido-3-chloro-5-nitrobenzoic acid
CID 154365405
4-anilino-3-nitrobenzoic acid
CID 3824366
3-(4-iodo-2-nitroanilino)benzoic acid
CID 66064658

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodoanilino)-3,5-dinitrobenzoic acid?
The IUPAC name of 4-(4-iodoanilino)-3,5-dinitrobenzoic acid (CID 23797171) is 4-(4-iodoanilino)-3,5-dinitrobenzoic acid.
What is the SMILES notation for 4-(4-iodoanilino)-3,5-dinitrobenzoic acid?
The canonical SMILES for 4-(4-iodoanilino)-3,5-dinitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])c(Nc2ccc(I)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-iodoanilino)-3,5-dinitrobenzoic acid?
The InChIKey is CVAYOXZHBKJNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8IN3O6/c14-8-1-3-9(4-2-8)15-12-10(16(20)21)5-7(13(18)19)6-11(12)17(22)23/h1-6,15H,(H,18,19).
What are the key properties of 4-(4-iodoanilino)-3,5-dinitrobenzoic acid?
4-(4-iodoanilino)-3,5-dinitrobenzoic acid has a molecular weight of 429.13 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodoanilino)-3,5-dinitrobenzoic acid is sourced from PubChem (CID 23797171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).