2-(4-iodo-2-methoxyphenyl)acetonitrile

C9H8INO — CID 91883503

IUPAC2-(4-iodo-2-methoxyphenyl)acetonitrile
SMILESCOc1cc(I)ccc1CC#N
InChIInChI=1S/C9H8INO/c1-12-9-6-8(10)3-2-7(9)4-5-11/h2-3,6H,4H2,1H3
InChIKeyFOPKADMYFWGRNO-UHFFFAOYSA-N
MW273.07 g/mol
LogP2.37
Rot. Bonds2

About 2-(4-iodo-2-methoxyphenyl)acetonitrile

2-(4-iodo-2-methoxyphenyl)acetonitrile (PubChem CID 91883503) has the molecular formula C9H8INO and a molecular weight of 273.07 g/mol. Its IUPAC name is 2-(4-iodo-2-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-iodo-2-methoxyphenyl)acetonitrile
PubChem CID91883503
Molecular FormulaC9H8INO
Molecular Weight273.07 g/mol
Exact Mass272.97
IUPAC Name2-(4-iodo-2-methoxyphenyl)acetonitrile
SMILESCOc1cc(I)ccc1CC#N
InChIInChI=1S/C9H8INO/c1-12-9-6-8(10)3-2-7(9)4-5-11/h2-3,6H,4H2,1H3
InChIKeyFOPKADMYFWGRNO-UHFFFAOYSA-N
XLogP2.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 52.37
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-(4-iodo-2,6-dimethoxyphenyl)acetonitrile
CID 119002608
1-ethyl-4-iodo-2-methoxybenzene
CID 90338673
(4-iodo-2-methoxyphenyl)methanamine
CID 91883504
2-(4-iodo-2-methylphenyl)acetonitrile
CID 91883703
2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile
CID 54516875
2-[5-iodo-2-(methylamino)phenyl]acetonitrile
CID 174177507
2-(2-methoxy-4-pyrazol-1-ylphenyl)acetonitrile
CID 59343517
2-[4-(2,3-difluorophenyl)-2-methoxyphenyl]acetonitrile
CID 175670200
1-chloro-3-(4-iodo-2-methoxyphenyl)propan-2-one
CID 170836844
azane;dichloroplatinum;2-(2-methoxyphenyl)acetonitrile
CID 87598174
4-iodo-1-(4-iodo-2-methoxyphenyl)-2-methoxybenzene
CID 86019037
1,4-diiodo-2-methoxybenzene
CID 23154690

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-2-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(4-iodo-2-methoxyphenyl)acetonitrile (CID 91883503) is 2-(4-iodo-2-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-iodo-2-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-iodo-2-methoxyphenyl)acetonitrile is COc1cc(I)ccc1CC#N.
What is the InChIKey of 2-(4-iodo-2-methoxyphenyl)acetonitrile?
The InChIKey is FOPKADMYFWGRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO/c1-12-9-6-8(10)3-2-7(9)4-5-11/h2-3,6H,4H2,1H3.
What are the key properties of 2-(4-iodo-2-methoxyphenyl)acetonitrile?
2-(4-iodo-2-methoxyphenyl)acetonitrile has a molecular weight of 273.07 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-2-methoxyphenyl)acetonitrile is sourced from PubChem (CID 91883503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).