2-(4-iodoanilino)-4-nitro-5-pyrrol-1-ylbenzoic acid

C17H12IN3O4 — CID 139878782

IUPAC2-(4-iodoanilino)-4-nitro-5-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cc(-n2cccc2)c([N+](=O)[O-])cc1Nc1ccc(I)cc1
InChIInChI=1S/C17H12IN3O4/c18-11-3-5-12(6-4-11)19-14-10-16(21(24)25)15(9-13(14)17(22)23)20-7-1-2-8-20/h1-10,19H,(H,22,23)
InChIKeyXHBCYXMWVYXUFQ-UHFFFAOYSA-N
MW449.20 g/mol
LogP4.43
Rot. Bonds5

About 2-(4-iodoanilino)-4-nitro-5-pyrrol-1-ylbenzoic acid

2-(4-iodoanilino)-4-nitro-5-pyrrol-1-ylbenzoic acid (PubChem CID 139878782) has the molecular formula C17H12IN3O4 and a molecular weight of 449.20 g/mol. Its IUPAC name is 2-(4-iodoanilino)-4-nitro-5-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name2-(4-iodoanilino)-4-nitro-5-pyrrol-1-ylbenzoic acid
PubChem CID139878782
Molecular FormulaC17H12IN3O4
Molecular Weight449.20 g/mol
Exact Mass448.99
IUPAC Name2-(4-iodoanilino)-4-nitro-5-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cc(-n2cccc2)c([N+](=O)[O-])cc1Nc1ccc(I)cc1
InChIInChI=1S/C17H12IN3O4/c18-11-3-5-12(6-4-11)19-14-10-16(21(24)25)15(9-13(14)17(22)23)20-7-1-2-8-20/h1-10,19H,(H,22,23)
InChIKeyXHBCYXMWVYXUFQ-UHFFFAOYSA-N
XLogP4.43
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.20
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-iodoanilino)-3,5-dinitrobenzoic acid
CID 23797171
3-(4-iodo-2-nitroanilino)benzoic acid
CID 66064658
5-chloro-N-(cyclopropylmethoxy)-2-(4-iodoanilino)-4-pyrrol-1-ylbenzamide
CID 139878859
2-chloro-4-(2-nitroanilino)benzoic acid
CID 61399202
4-anilino-3-nitrobenzoic acid
CID 3824366
1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid
CID 66079759
2-(4-benzoylanilino)-5-nitrobenzoic acid
CID 18358190
5-amino-N-(4-iodophenyl)-2-nitrobenzamide
CID 62155605
2-carboxy-4-[(2-nitrobenzoyl)amino]phenolate
CID 54714318
2-(2-nitroanilino)-4-phenylbenzoic acid
CID 68959849
2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium
CID 139198723
2-amino-5-(4-iodoanilino)benzoic acid
CID 60988591

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodoanilino)-4-nitro-5-pyrrol-1-ylbenzoic acid?
The IUPAC name of 2-(4-iodoanilino)-4-nitro-5-pyrrol-1-ylbenzoic acid (CID 139878782) is 2-(4-iodoanilino)-4-nitro-5-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 2-(4-iodoanilino)-4-nitro-5-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 2-(4-iodoanilino)-4-nitro-5-pyrrol-1-ylbenzoic acid is O=C(O)c1cc(-n2cccc2)c([N+](=O)[O-])cc1Nc1ccc(I)cc1.
What is the InChIKey of 2-(4-iodoanilino)-4-nitro-5-pyrrol-1-ylbenzoic acid?
The InChIKey is XHBCYXMWVYXUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12IN3O4/c18-11-3-5-12(6-4-11)19-14-10-16(21(24)25)15(9-13(14)17(22)23)20-7-1-2-8-20/h1-10,19H,(H,22,23).
What are the key properties of 2-(4-iodoanilino)-4-nitro-5-pyrrol-1-ylbenzoic acid?
2-(4-iodoanilino)-4-nitro-5-pyrrol-1-ylbenzoic acid has a molecular weight of 449.20 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodoanilino)-4-nitro-5-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 139878782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).