iodo 2,4-difluoro-5-nitrobenzoate

C7H2F2INO4 — CID 143303840

IUPACiodo 2,4-difluoro-5-nitrobenzoate
SMILESO=C(OI)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C7H2F2INO4/c8-4-2-5(9)6(11(13)14)1-3(4)7(12)15-10/h1-2H
InChIKeyRVHGWLYUHYGQSL-UHFFFAOYSA-N
MW329.00 g/mol
LogP2.38
Rot. Bonds2

About iodo 2,4-difluoro-5-nitrobenzoate

iodo 2,4-difluoro-5-nitrobenzoate (PubChem CID 143303840) has the molecular formula C7H2F2INO4 and a molecular weight of 329.00 g/mol. Its IUPAC name is iodo 2,4-difluoro-5-nitrobenzoate.

Molecular Properties

Compound Nameiodo 2,4-difluoro-5-nitrobenzoate
PubChem CID143303840
Molecular FormulaC7H2F2INO4
Molecular Weight329.00 g/mol
Exact Mass328.90
IUPAC Nameiodo 2,4-difluoro-5-nitrobenzoate
SMILESO=C(OI)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C7H2F2INO4/c8-4-2-5(9)6(11(13)14)1-3(4)7(12)15-10/h1-2H
InChIKeyRVHGWLYUHYGQSL-UHFFFAOYSA-N
XLogP2.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.00
LogP ≤ 52.38
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'}

Analyze iodo 2,4-difluoro-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 2,4-difluoro-5-nitrobenzoate
CID 113269858
2-chloro-4-fluoro-5-nitrobenzoyl iodide
CID 167464714
N-tert-butyl-2,4-difluoro-5-nitrobenzamide
CID 64592660
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
(2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403581
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate
CID 104700542
cycloheptyl 2,5-difluoro-4-nitrobenzoate
CID 104700555
methyl 4-fluoro-2-formyl-5-nitrobenzoate
CID 171010714
(2,4-difluoro-5-nitrophenyl)-(1,2-oxazolidin-2-yl)methanone
CID 113375740
N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide
CID 65315195
methyl 2-cyano-4-fluoro-5-nitrobenzoate
CID 134647263

Frequently Asked Questions

What is the IUPAC name of iodo 2,4-difluoro-5-nitrobenzoate?
The IUPAC name of iodo 2,4-difluoro-5-nitrobenzoate (CID 143303840) is iodo 2,4-difluoro-5-nitrobenzoate.
What is the SMILES notation for iodo 2,4-difluoro-5-nitrobenzoate?
The canonical SMILES for iodo 2,4-difluoro-5-nitrobenzoate is O=C(OI)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of iodo 2,4-difluoro-5-nitrobenzoate?
The InChIKey is RVHGWLYUHYGQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F2INO4/c8-4-2-5(9)6(11(13)14)1-3(4)7(12)15-10/h1-2H.
What are the key properties of iodo 2,4-difluoro-5-nitrobenzoate?
iodo 2,4-difluoro-5-nitrobenzoate has a molecular weight of 329.00 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 2,4-difluoro-5-nitrobenzoate is sourced from PubChem (CID 143303840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).