4-methoxybenzene-1,2-dicarbonitrile

C9H6N2O — CID 965781

IUPAC4-methoxybenzene-1,2-dicarbonitrile
SMILESCOc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C9H6N2O/c1-12-9-3-2-7(5-10)8(4-9)6-11/h2-4H,1H3
InChIKeyXERCEWVGKPPOMU-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.44
Rot. Bonds1

About 4-methoxybenzene-1,2-dicarbonitrile

4-methoxybenzene-1,2-dicarbonitrile (PubChem CID 965781) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 4-methoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-methoxybenzene-1,2-dicarbonitrile
PubChem CID965781
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name4-methoxybenzene-1,2-dicarbonitrile
SMILESCOc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C9H6N2O/c1-12-9-3-2-7(5-10)8(4-9)6-11/h2-4H,1H3
InChIKeyXERCEWVGKPPOMU-UHFFFAOYSA-N
XLogP1.44
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 4-methoxybenzene-1,2-dicarbonitrile (CID 965781) is 4-methoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-methoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-methoxybenzene-1,2-dicarbonitrile is COc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-methoxybenzene-1,2-dicarbonitrile?
The InChIKey is XERCEWVGKPPOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c1-12-9-3-2-7(5-10)8(4-9)6-11/h2-4H,1H3.
What are the key properties of 4-methoxybenzene-1,2-dicarbonitrile?
4-methoxybenzene-1,2-dicarbonitrile has a molecular weight of 158.16 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 965781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).