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

C9H7Cl2NO — CID 24972924

IUPAC2-(3,5-dichloro-4-methoxyphenyl)acetonitrile
SMILESCOc1c(Cl)cc(CC#N)cc1Cl
InChIInChI=1S/C9H7Cl2NO/c1-13-9-7(10)4-6(2-3-12)5-8(9)11/h4-5H,2H2,1H3
InChIKeyUIYVHMGECOSPEX-UHFFFAOYSA-N
MW216.07 g/mol
LogP3.07
Rot. Bonds2

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

2-(3,5-dichloro-4-methoxyphenyl)acetonitrile (PubChem CID 24972924) has the molecular formula C9H7Cl2NO and a molecular weight of 216.07 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3,5-dichloro-4-methoxyphenyl)acetonitrile
PubChem CID24972924
Molecular FormulaC9H7Cl2NO
Molecular Weight216.07 g/mol
Exact Mass214.99
IUPAC Name2-(3,5-dichloro-4-methoxyphenyl)acetonitrile
SMILESCOc1c(Cl)cc(CC#N)cc1Cl
InChIInChI=1S/C9H7Cl2NO/c1-13-9-7(10)4-6(2-3-12)5-8(9)11/h4-5H,2H2,1H3
InChIKeyUIYVHMGECOSPEX-UHFFFAOYSA-N
XLogP3.07
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.07
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(3,5-dichloro-4-methoxyphenyl)acetonitrile (CID 24972924) is 2-(3,5-dichloro-4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3,5-dichloro-4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(3,5-dichloro-4-methoxyphenyl)acetonitrile is COc1c(Cl)cc(CC#N)cc1Cl.
What is the InChIKey of 2-(3,5-dichloro-4-methoxyphenyl)acetonitrile?
The InChIKey is UIYVHMGECOSPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO/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-dichloro-4-methoxyphenyl)acetonitrile?
2-(3,5-dichloro-4-methoxyphenyl)acetonitrile has a molecular weight of 216.07 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 24972924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).