2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile

C10H10INO2 — CID 15133320

IUPAC2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)cc(I)c1OC
InChIInChI=1S/C10H10INO2/c1-13-9-6-7(3-4-12)5-8(11)10(9)14-2/h5-6H,3H2,1-2H3
InChIKeyXLMVDHZDIMWDCQ-UHFFFAOYSA-N
MW303.10 g/mol
LogP2.37
Rot. Bonds3

About 2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile

2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile (PubChem CID 15133320) has the molecular formula C10H10INO2 and a molecular weight of 303.10 g/mol. Its IUPAC name is 2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile
PubChem CID15133320
Molecular FormulaC10H10INO2
Molecular Weight303.10 g/mol
Exact Mass302.98
IUPAC Name2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)cc(I)c1OC
InChIInChI=1S/C10H10INO2/c1-13-9-6-7(3-4-12)5-8(11)10(9)14-2/h5-6H,3H2,1-2H3
InChIKeyXLMVDHZDIMWDCQ-UHFFFAOYSA-N
XLogP2.37
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
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

2-(3,5-diiodo-4-methoxyphenyl)acetonitrile
CID 90143526
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
5-(fluoromethyl)-1-iodo-2,3-dimethoxybenzene
CID 118818993
2-(3,4-dimethoxy-5-propylphenyl)acetonitrile
CID 19838260
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198
2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile
CID 177120940
2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile
CID 84773818
2-(4-iodo-2,6-dimethoxyphenyl)acetonitrile
CID 119002608
2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile
CID 19746279
2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile
CID 117322895
2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile
CID 84798852

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile (CID 15133320) is 2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile is COc1cc(CC#N)cc(I)c1OC.
What is the InChIKey of 2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile?
The InChIKey is XLMVDHZDIMWDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10INO2/c1-13-9-6-7(3-4-12)5-8(11)10(9)14-2/h5-6H,3H2,1-2H3.
What are the key properties of 2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile?
2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile has a molecular weight of 303.10 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile is sourced from PubChem (CID 15133320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).