2-(chloromethyl)-6-iodo-4-methoxybenzonitrile

C9H7ClINO — CID 171018685

IUPAC2-(chloromethyl)-6-iodo-4-methoxybenzonitrile
SMILESCOc1cc(I)c(C#N)c(CCl)c1
InChIInChI=1S/C9H7ClINO/c1-13-7-2-6(4-10)8(5-12)9(11)3-7/h2-3H,4H2,1H3
InChIKeyVODOFIOALAJOBA-UHFFFAOYSA-N
MW307.52 g/mol
LogP2.91
Rot. Bonds2

About 2-(chloromethyl)-6-iodo-4-methoxybenzonitrile

2-(chloromethyl)-6-iodo-4-methoxybenzonitrile (PubChem CID 171018685) has the molecular formula C9H7ClINO and a molecular weight of 307.52 g/mol. Its IUPAC name is 2-(chloromethyl)-6-iodo-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-6-iodo-4-methoxybenzonitrile
PubChem CID171018685
Molecular FormulaC9H7ClINO
Molecular Weight307.52 g/mol
Exact Mass306.93
IUPAC Name2-(chloromethyl)-6-iodo-4-methoxybenzonitrile
SMILESCOc1cc(I)c(C#N)c(CCl)c1
InChIInChI=1S/C9H7ClINO/c1-13-7-2-6(4-10)8(5-12)9(11)3-7/h2-3H,4H2,1H3
InChIKeyVODOFIOALAJOBA-UHFFFAOYSA-N
XLogP2.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.52
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-6-iodo-4-methoxybenzonitrile
CID 131284232
2-chloro-1-(chloromethyl)-3-iodo-5-methoxybenzene
CID 171003114
3-(chloromethyl)-2-cyano-5-methoxybenzoic acid
CID 131524622
2-(chloromethyl)-6-iodo-4-nitrobenzonitrile
CID 171020083
1-(fluoromethyl)-3-iodo-2,5-dimethoxybenzene
CID 118824680
2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile
CID 131284997
(2-chloro-3-iodo-5-methoxyphenyl)methanol
CID 171003289
methyl 3-(chloromethyl)-2-cyano-5-fluorobenzoate
CID 131573959
methyl 4-cyano-3-ethyl-5-iodobenzoate
CID 131410878
3-(chloromethyl)-5-iodo-4-methylbenzonitrile
CID 171020011
5-(chloromethyl)-4-iodo-2-methylbenzonitrile
CID 171019934
2-(aminomethyl)-4-methoxybenzonitrile
CID 22464511

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-iodo-4-methoxybenzonitrile?
The IUPAC name of 2-(chloromethyl)-6-iodo-4-methoxybenzonitrile (CID 171018685) is 2-(chloromethyl)-6-iodo-4-methoxybenzonitrile.
What is the SMILES notation for 2-(chloromethyl)-6-iodo-4-methoxybenzonitrile?
The canonical SMILES for 2-(chloromethyl)-6-iodo-4-methoxybenzonitrile is COc1cc(I)c(C#N)c(CCl)c1.
What is the InChIKey of 2-(chloromethyl)-6-iodo-4-methoxybenzonitrile?
The InChIKey is VODOFIOALAJOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClINO/c1-13-7-2-6(4-10)8(5-12)9(11)3-7/h2-3H,4H2,1H3.
What are the key properties of 2-(chloromethyl)-6-iodo-4-methoxybenzonitrile?
2-(chloromethyl)-6-iodo-4-methoxybenzonitrile has a molecular weight of 307.52 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-iodo-4-methoxybenzonitrile is sourced from PubChem (CID 171018685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).