ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid

C16H12I2N2O8 — CID 158664994

IUPACethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1I.O=C(O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C9H8INO4.C7H4INO4/c1-2-15-9(12)7-5-6(11(13)14)3-4-8(7)10;8-6-2-1-4(9(12)13)3-5(6)7(10)11/h3-5H,2H2,1H3;1-3H,(H,10,11)
InChIKeyIDFVYJXKKNCOQP-UHFFFAOYSA-N
MW614.09 g/mol
LogP4.27
Rot. Bonds5

About ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid

ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid (PubChem CID 158664994) has the molecular formula C16H12I2N2O8 and a molecular weight of 614.09 g/mol. Its IUPAC name is ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid.

Molecular Properties

Compound Nameethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
PubChem CID158664994
Molecular FormulaC16H12I2N2O8
Molecular Weight614.09 g/mol
Exact Mass613.87
IUPAC Nameethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1I.O=C(O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C9H8INO4.C7H4INO4/c1-2-15-9(12)7-5-6(11(13)14)3-4-8(7)10;8-6-2-1-4(9(12)13)3-5(6)7(10)11/h3-5H,2H2,1H3;1-3H,(H,10,11)
InChIKeyIDFVYJXKKNCOQP-UHFFFAOYSA-N
XLogP4.27
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.09
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-iodo-5-nitrobenzoic acid
CID 3848745
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
ethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride
CID 159676586
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate
CID 61073740
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate
CID 39715932
ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate
CID 134641912
ethyl 5-nitro-2-(2-phenylhydrazinyl)benzoate
CID 125464465
ethyl 2-(N-aminoanilino)-5-nitrobenzoate
CID 71540909

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid?
The IUPAC name of ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid (CID 158664994) is ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid.
What is the SMILES notation for ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid?
The canonical SMILES for ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid is CCOC(=O)c1cc([N+](=O)[O-])ccc1I.O=C(O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid?
The InChIKey is IDFVYJXKKNCOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO4.C7H4INO4/c1-2-15-9(12)7-5-6(11(13)14)3-4-8(7)10;8-6-2-1-4(9(12)13)3-5(6)7(10)11/h3-5H,2H2,1H3;1-3H,(H,10,11).
What are the key properties of ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid?
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid has a molecular weight of 614.09 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid is sourced from PubChem (CID 158664994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).