4-chloro-2,6-dimethoxybenzonitrile

C9H8ClNO2 — CID 71485579

IUPAC4-chloro-2,6-dimethoxybenzonitrile
SMILESCOc1cc(Cl)cc(OC)c1C#N
InChIInChI=1S/C9H8ClNO2/c1-12-8-3-6(10)4-9(13-2)7(8)5-11/h3-4H,1-2H3
InChIKeyZVZSOJCUKMHBOI-UHFFFAOYSA-N
MW197.62 g/mol
LogP2.23
Rot. Bonds2

About 4-chloro-2,6-dimethoxybenzonitrile

4-chloro-2,6-dimethoxybenzonitrile (PubChem CID 71485579) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is 4-chloro-2,6-dimethoxybenzonitrile.

Molecular Properties

Compound Name4-chloro-2,6-dimethoxybenzonitrile
PubChem CID71485579
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name4-chloro-2,6-dimethoxybenzonitrile
SMILESCOc1cc(Cl)cc(OC)c1C#N
InChIInChI=1S/C9H8ClNO2/c1-12-8-3-6(10)4-9(13-2)7(8)5-11/h3-4H,1-2H3
InChIKeyZVZSOJCUKMHBOI-UHFFFAOYSA-N
XLogP2.23
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-dimethoxybenzonitrile?
The IUPAC name of 4-chloro-2,6-dimethoxybenzonitrile (CID 71485579) is 4-chloro-2,6-dimethoxybenzonitrile.
What is the SMILES notation for 4-chloro-2,6-dimethoxybenzonitrile?
The canonical SMILES for 4-chloro-2,6-dimethoxybenzonitrile is COc1cc(Cl)cc(OC)c1C#N.
What is the InChIKey of 4-chloro-2,6-dimethoxybenzonitrile?
The InChIKey is ZVZSOJCUKMHBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2/c1-12-8-3-6(10)4-9(13-2)7(8)5-11/h3-4H,1-2H3.
What are the key properties of 4-chloro-2,6-dimethoxybenzonitrile?
4-chloro-2,6-dimethoxybenzonitrile has a molecular weight of 197.62 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-dimethoxybenzonitrile is sourced from PubChem (CID 71485579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).