2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium

C13H10IN3O7 — CID 139198723

IUPAC2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-].[NH3+]c1ccc(I)cc1
InChIInChI=1S/C7H4N2O7.C6H6IN/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16;7-5-1-3-6(8)4-2-5/h1-2,10H,(H,11,12);1-4H,8H2
InChIKeyILMLUHRVNOMDAI-UHFFFAOYSA-N
MW447.14 g/mol
LogP1.44
Rot. Bonds3

About 2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium

2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium (PubChem CID 139198723) has the molecular formula C13H10IN3O7 and a molecular weight of 447.14 g/mol. Its IUPAC name is 2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium.

Molecular Properties

Compound Name2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium
PubChem CID139198723
Molecular FormulaC13H10IN3O7
Molecular Weight447.14 g/mol
Exact Mass446.96
IUPAC Name2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-].[NH3+]c1ccc(I)cc1
InChIInChI=1S/C7H4N2O7.C6H6IN/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16;7-5-1-3-6(8)4-2-5/h1-2,10H,(H,11,12);1-4H,8H2
InChIKeyILMLUHRVNOMDAI-UHFFFAOYSA-N
XLogP1.44
TPSA174.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.14
LogP ≤ 51.44
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

2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine
CID 139044271
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2,4-dinitro-6-(piperidine-1-carbonyl)phenolate
CID 7038377
2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate
CID 7038048
2-iodo-5-nitrobenzoic acid
CID 3848745
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
2-bromo-3,5-dinitrobenzoic acid;ethane
CID 143639800
3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid
CID 107186775
2,4,6-trinitrobenzoic acid
CID 8518
3,5-dinitrobenzoic acid;4-iodoaniline
CID 139205454
2-methoxy-3,5-dinitrobenzoic acid
CID 606681

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium?
The IUPAC name of 2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium (CID 139198723) is 2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium.
What is the SMILES notation for 2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium?
The canonical SMILES for 2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium is O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-].[NH3+]c1ccc(I)cc1.
What is the InChIKey of 2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium?
The InChIKey is ILMLUHRVNOMDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O7.C6H6IN/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16;7-5-1-3-6(8)4-2-5/h1-2,10H,(H,11,12);1-4H,8H2.
What are the key properties of 2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium?
2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium has a molecular weight of 447.14 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium is sourced from PubChem (CID 139198723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).