4-nitro-2-phenyliodoniobenzoate

C13H8INO4 — CID 13399375

IUPAC4-nitro-2-phenyliodoniobenzoate
SMILESO=C([O-])c1ccc([N+](=O)[O-])cc1[I+]c1ccccc1
InChIInChI=1S/C13H8INO4/c16-13(17)11-7-6-10(15(18)19)8-12(11)14-9-4-2-1-3-5-9/h1-8H
InChIKeyKDIJNZAODSPVJC-UHFFFAOYSA-N
MW369.11 g/mol
LogP-1.91
Rot. Bonds4

About 4-nitro-2-phenyliodoniobenzoate

4-nitro-2-phenyliodoniobenzoate (PubChem CID 13399375) has the molecular formula C13H8INO4 and a molecular weight of 369.11 g/mol. Its IUPAC name is 4-nitro-2-phenyliodoniobenzoate.

Molecular Properties

Compound Name4-nitro-2-phenyliodoniobenzoate
PubChem CID13399375
Molecular FormulaC13H8INO4
Molecular Weight369.11 g/mol
Exact Mass368.95
IUPAC Name4-nitro-2-phenyliodoniobenzoate
SMILESO=C([O-])c1ccc([N+](=O)[O-])cc1[I+]c1ccccc1
InChIInChI=1S/C13H8INO4/c16-13(17)11-7-6-10(15(18)19)8-12(11)14-9-4-2-1-3-5-9/h1-8H
InChIKeyKDIJNZAODSPVJC-UHFFFAOYSA-N
XLogP-1.91
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.11
LogP ≤ 5-1.91
H-Bond Donors ≤ 50
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

2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate
CID 22133701
2-methoxy-4-nitrobenzoate
CID 6995516
potassium 2-amino-5-nitrobenzoate
CID 171152190
sodium 2-iodyl-4-nitrobenzoate
CID 6099964
bis(4-nitrophthalic acid);zirconium
CID 5176883
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
carbonic acid;nitrobenzene
CID 68662598
azulene-1,3-dicarboxylate
CID 140764257
carbonic acid;nitrobenzene
CID 158100196
4-(3-nitrobenzoyl)phthalate
CID 4097482
1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid
CID 14787788
2-(4-nitrobenzoyl)terephthalate
CID 4534019

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-phenyliodoniobenzoate?
The IUPAC name of 4-nitro-2-phenyliodoniobenzoate (CID 13399375) is 4-nitro-2-phenyliodoniobenzoate.
What is the SMILES notation for 4-nitro-2-phenyliodoniobenzoate?
The canonical SMILES for 4-nitro-2-phenyliodoniobenzoate is O=C([O-])c1ccc([N+](=O)[O-])cc1[I+]c1ccccc1.
What is the InChIKey of 4-nitro-2-phenyliodoniobenzoate?
The InChIKey is KDIJNZAODSPVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8INO4/c16-13(17)11-7-6-10(15(18)19)8-12(11)14-9-4-2-1-3-5-9/h1-8H.
What are the key properties of 4-nitro-2-phenyliodoniobenzoate?
4-nitro-2-phenyliodoniobenzoate has a molecular weight of 369.11 g/mol, XLogP of -1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-phenyliodoniobenzoate is sourced from PubChem (CID 13399375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).