3-acetyl-4-iodo-5-methoxybenzonitrile

C10H8INO2 — CID 171025299

IUPAC3-acetyl-4-iodo-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(C(C)=O)c1I
InChIInChI=1S/C10H8INO2/c1-6(13)8-3-7(5-12)4-9(14-2)10(8)11/h3-4H,1-2H3
InChIKeyURPFCOUYLPUZTM-UHFFFAOYSA-N
MW301.08 g/mol
LogP2.37
Rot. Bonds2

About 3-acetyl-4-iodo-5-methoxybenzonitrile

3-acetyl-4-iodo-5-methoxybenzonitrile (PubChem CID 171025299) has the molecular formula C10H8INO2 and a molecular weight of 301.08 g/mol. Its IUPAC name is 3-acetyl-4-iodo-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-acetyl-4-iodo-5-methoxybenzonitrile
PubChem CID171025299
Molecular FormulaC10H8INO2
Molecular Weight301.08 g/mol
Exact Mass300.96
IUPAC Name3-acetyl-4-iodo-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(C(C)=O)c1I
InChIInChI=1S/C10H8INO2/c1-6(13)8-3-7(5-12)4-9(14-2)10(8)11/h3-4H,1-2H3
InChIKeyURPFCOUYLPUZTM-UHFFFAOYSA-N
XLogP2.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.08
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-5-ethoxy-4-iodobenzonitrile
CID 131262781
3-acetyl-5-methoxy-4-nitrobenzonitrile
CID 131302572
4-acetyl-3-methoxybenzonitrile
CID 70047109
3-acetyl-5-chloro-4-iodobenzonitrile
CID 171009542
1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone
CID 131590701
3-acetyl-5-bromo-4-methoxybenzonitrile
CID 171005505
3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile
CID 117294523
4-acetyl-3-formyl-5-methoxybenzonitrile
CID 171012843
4-acetyl-3-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031262
3-acetyl-5-ethoxy-4-ethylbenzonitrile
CID 171031016
3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031266
3-acetyl-4,5-dimethylbenzonitrile
CID 117277025

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-iodo-5-methoxybenzonitrile?
The IUPAC name of 3-acetyl-4-iodo-5-methoxybenzonitrile (CID 171025299) is 3-acetyl-4-iodo-5-methoxybenzonitrile.
What is the SMILES notation for 3-acetyl-4-iodo-5-methoxybenzonitrile?
The canonical SMILES for 3-acetyl-4-iodo-5-methoxybenzonitrile is COc1cc(C#N)cc(C(C)=O)c1I.
What is the InChIKey of 3-acetyl-4-iodo-5-methoxybenzonitrile?
The InChIKey is URPFCOUYLPUZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO2/c1-6(13)8-3-7(5-12)4-9(14-2)10(8)11/h3-4H,1-2H3.
What are the key properties of 3-acetyl-4-iodo-5-methoxybenzonitrile?
3-acetyl-4-iodo-5-methoxybenzonitrile has a molecular weight of 301.08 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-iodo-5-methoxybenzonitrile is sourced from PubChem (CID 171025299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).