3-acetyl-6-iodo-2-nitrobenzonitrile

C9H5IN2O3 — CID 131305969

IUPAC3-acetyl-6-iodo-2-nitrobenzonitrile
SMILESCC(=O)c1ccc(I)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H5IN2O3/c1-5(13)6-2-3-8(10)7(4-11)9(6)12(14)15/h2-3H,1H3
InChIKeyXJKMMNZRBADGKX-UHFFFAOYSA-N
MW316.05 g/mol
LogP2.27
Rot. Bonds2

About 3-acetyl-6-iodo-2-nitrobenzonitrile

3-acetyl-6-iodo-2-nitrobenzonitrile (PubChem CID 131305969) has the molecular formula C9H5IN2O3 and a molecular weight of 316.05 g/mol. Its IUPAC name is 3-acetyl-6-iodo-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-acetyl-6-iodo-2-nitrobenzonitrile
PubChem CID131305969
Molecular FormulaC9H5IN2O3
Molecular Weight316.05 g/mol
Exact Mass315.93
IUPAC Name3-acetyl-6-iodo-2-nitrobenzonitrile
SMILESCC(=O)c1ccc(I)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H5IN2O3/c1-5(13)6-2-3-8(10)7(4-11)9(6)12(14)15/h2-3H,1H3
InChIKeyXJKMMNZRBADGKX-UHFFFAOYSA-N
XLogP2.27
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.05
LogP ≤ 52.27
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

3-cyano-4-iodo-2-nitrobenzoyl chloride
CID 171025843
6-acetyl-3-fluoro-2-nitrobenzonitrile
CID 131283565
6-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302591
3-acetyl-2-bromo-6-iodobenzonitrile
CID 171004861
4-acetyl-2-chloro-3-nitrobenzonitrile
CID 171005408
5-acetyl-3-iodo-2-nitrobenzonitrile
CID 131308132
6-acetyl-2-chloro-3-iodobenzonitrile
CID 171009930
6-acetyl-2-fluoro-3-iodobenzonitrile
CID 171021224
6-acetyl-2-amino-3-nitrobenzonitrile
CID 171014059
6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340
3-acetyl-6-hydroxy-2-iodobenzonitrile
CID 171020129
3-acetyl-5-methoxy-4-nitrobenzonitrile
CID 131302572

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-iodo-2-nitrobenzonitrile?
The IUPAC name of 3-acetyl-6-iodo-2-nitrobenzonitrile (CID 131305969) is 3-acetyl-6-iodo-2-nitrobenzonitrile.
What is the SMILES notation for 3-acetyl-6-iodo-2-nitrobenzonitrile?
The canonical SMILES for 3-acetyl-6-iodo-2-nitrobenzonitrile is CC(=O)c1ccc(I)c(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-acetyl-6-iodo-2-nitrobenzonitrile?
The InChIKey is XJKMMNZRBADGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5IN2O3/c1-5(13)6-2-3-8(10)7(4-11)9(6)12(14)15/h2-3H,1H3.
What are the key properties of 3-acetyl-6-iodo-2-nitrobenzonitrile?
3-acetyl-6-iodo-2-nitrobenzonitrile has a molecular weight of 316.05 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-iodo-2-nitrobenzonitrile is sourced from PubChem (CID 131305969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).