3-nitrobenzoyl iodide

C7H4INO3 — CID 87511250

IUPAC3-nitrobenzoyl iodide
SMILESO=C(I)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H4INO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H
InChIKeySMWFRALHHOYWRY-UHFFFAOYSA-N
MW277.02 g/mol
LogP2.17
Rot. Bonds2

About 3-nitrobenzoyl iodide

3-nitrobenzoyl iodide (PubChem CID 87511250) has the molecular formula C7H4INO3 and a molecular weight of 277.02 g/mol. Its IUPAC name is 3-nitrobenzoyl iodide.

Molecular Properties

Compound Name3-nitrobenzoyl iodide
PubChem CID87511250
Molecular FormulaC7H4INO3
Molecular Weight277.02 g/mol
Exact Mass276.92
IUPAC Name3-nitrobenzoyl iodide
SMILESO=C(I)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H4INO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H
InChIKeySMWFRALHHOYWRY-UHFFFAOYSA-N
XLogP2.17
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.02
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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

(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
1-(3-nitrophenyl)ethenol
CID 12600881
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
ethane;methyl 3-nitrobenzoate
CID 166455377
4-(3-nitrobenzoyl)benzoic acid
CID 803392
[6-(3-nitrobenzoyl)-2-pyridinyl]-(3-nitrophenyl)methanone
CID 86047194
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
1-(3-nitrophenyl)hexan-1-one
CID 12026868
N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 784701

Frequently Asked Questions

What is the IUPAC name of 3-nitrobenzoyl iodide?
The IUPAC name of 3-nitrobenzoyl iodide (CID 87511250) is 3-nitrobenzoyl iodide.
What is the SMILES notation for 3-nitrobenzoyl iodide?
The canonical SMILES for 3-nitrobenzoyl iodide is O=C(I)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitrobenzoyl iodide?
The InChIKey is SMWFRALHHOYWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4INO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H.
What are the key properties of 3-nitrobenzoyl iodide?
3-nitrobenzoyl iodide has a molecular weight of 277.02 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrobenzoyl iodide is sourced from PubChem (CID 87511250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).