2-iodo-5-nitrobenzoic acid

C7H4INO4 — CID 3848745

IUPAC2-iodo-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C7H4INO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKeyJSSFIFUXHORXJX-UHFFFAOYSA-N
MW293.02 g/mol
LogP1.90
Rot. Bonds2

About 2-iodo-5-nitrobenzoic acid

2-iodo-5-nitrobenzoic acid (PubChem CID 3848745) has the molecular formula C7H4INO4 and a molecular weight of 293.02 g/mol. Its IUPAC name is 2-iodo-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-iodo-5-nitrobenzoic acid
PubChem CID3848745
Molecular FormulaC7H4INO4
Molecular Weight293.02 g/mol
Exact Mass292.92
IUPAC Name2-iodo-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C7H4INO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKeyJSSFIFUXHORXJX-UHFFFAOYSA-N
XLogP1.90
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.02
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
bis(4-nitrophthalic acid);zirconium
CID 5176883
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
CID 161054765
CID 161054765
2-iodo-N-(4-iodophenyl)-5-nitrobenzamide
CID 38888111
2-iodo-5-nitro-N-(3-nitrophenyl)benzamide
CID 38925983
2-iodo-5-nitro-N,N-dipropylbenzamide
CID 43317576
2-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
CID 83016908
(2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone
CID 43430989
3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 103791319
N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144
N-cyclobutyl-2-iodo-5-nitrobenzamide
CID 62416139

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-nitrobenzoic acid?
The IUPAC name of 2-iodo-5-nitrobenzoic acid (CID 3848745) is 2-iodo-5-nitrobenzoic acid.
What is the SMILES notation for 2-iodo-5-nitrobenzoic acid?
The canonical SMILES for 2-iodo-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of 2-iodo-5-nitrobenzoic acid?
The InChIKey is JSSFIFUXHORXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4INO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11).
What are the key properties of 2-iodo-5-nitrobenzoic acid?
2-iodo-5-nitrobenzoic acid has a molecular weight of 293.02 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-nitrobenzoic acid is sourced from PubChem (CID 3848745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).