2-(3,5-diiodo-4-methoxyphenyl)acetonitrile

C9H7I2NO — CID 90143526

IUPAC2-(3,5-diiodo-4-methoxyphenyl)acetonitrile
SMILESCOc1c(I)cc(CC#N)cc1I
InChIInChI=1S/C9H7I2NO/c1-13-9-7(10)4-6(2-3-12)5-8(9)11/h4-5H,2H2,1H3
InChIKeyIEHNMVXXVLLANW-UHFFFAOYSA-N
MW398.97 g/mol
LogP2.97
Rot. Bonds2

About 2-(3,5-diiodo-4-methoxyphenyl)acetonitrile

2-(3,5-diiodo-4-methoxyphenyl)acetonitrile (PubChem CID 90143526) has the molecular formula C9H7I2NO and a molecular weight of 398.97 g/mol. Its IUPAC name is 2-(3,5-diiodo-4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3,5-diiodo-4-methoxyphenyl)acetonitrile
PubChem CID90143526
Molecular FormulaC9H7I2NO
Molecular Weight398.97 g/mol
Exact Mass398.86
IUPAC Name2-(3,5-diiodo-4-methoxyphenyl)acetonitrile
SMILESCOc1c(I)cc(CC#N)cc1I
InChIInChI=1S/C9H7I2NO/c1-13-9-7(10)4-6(2-3-12)5-8(9)11/h4-5H,2H2,1H3
InChIKeyIEHNMVXXVLLANW-UHFFFAOYSA-N
XLogP2.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.97
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile
CID 15133320
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198
2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile
CID 19746279
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
2-(3-fluoro-4-methoxy-5-methylphenyl)acetonitrile
CID 84767810
2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655
2-(3,4-dimethoxy-5-propylphenyl)acetonitrile
CID 19838260
2-(3,4-dihydroxy-5-iodophenyl)acetonitrile
CID 15133322
2-(3-ethyl-4-methoxy-5-propan-2-ylphenyl)acetonitrile
CID 84785533
5-(fluoromethyl)-1-iodo-2,3-dimethoxybenzene
CID 118818993
2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile
CID 86065154

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diiodo-4-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(3,5-diiodo-4-methoxyphenyl)acetonitrile (CID 90143526) is 2-(3,5-diiodo-4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3,5-diiodo-4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(3,5-diiodo-4-methoxyphenyl)acetonitrile is COc1c(I)cc(CC#N)cc1I.
What is the InChIKey of 2-(3,5-diiodo-4-methoxyphenyl)acetonitrile?
The InChIKey is IEHNMVXXVLLANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7I2NO/c1-13-9-7(10)4-6(2-3-12)5-8(9)11/h4-5H,2H2,1H3.
What are the key properties of 2-(3,5-diiodo-4-methoxyphenyl)acetonitrile?
2-(3,5-diiodo-4-methoxyphenyl)acetonitrile has a molecular weight of 398.97 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diiodo-4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 90143526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).