2-(cyanomethoxy)benzonitrile

C9H6N2O — CID 4156437

IUPAC2-(cyanomethoxy)benzonitrile
SMILESN#CCOc1ccccc1C#N
InChIInChI=1S/C9H6N2O/c10-5-6-12-9-4-2-1-3-8(9)7-11/h1-4H,6H2
InChIKeyHCNYAOKYHQWSMQ-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.46
Rot. Bonds2

About 2-(cyanomethoxy)benzonitrile

2-(cyanomethoxy)benzonitrile (PubChem CID 4156437) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 2-(cyanomethoxy)benzonitrile.

Molecular Properties

Compound Name2-(cyanomethoxy)benzonitrile
PubChem CID4156437
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name2-(cyanomethoxy)benzonitrile
SMILESN#CCOc1ccccc1C#N
InChIInChI=1S/C9H6N2O/c10-5-6-12-9-4-2-1-3-8(9)7-11/h1-4H,6H2
InChIKeyHCNYAOKYHQWSMQ-UHFFFAOYSA-N
XLogP1.46
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-prop-2-ynoxybenzonitrile
CID 11040948
2-(methoxymethoxy)benzonitrile
CID 10352018
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-(2-cyanophenoxy)benzonitrile
CID 13435570
2-(3-cyano-2-oxopropoxy)benzonitrile
CID 20617575
2-naphthalen-1-yloxyacetonitrile
CID 4123375
2-[2-(cyanomethoxy)phenyl]acetonitrile
CID 55267337
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
2-(5-chloropentoxy)benzonitrile
CID 43348424
5-amino-2-(cyanomethoxy)benzonitrile
CID 61269952
(2-cyanophenyl) hypoiodite
CID 154315791
2-(2-methylpentoxy)benzonitrile
CID 62265352

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethoxy)benzonitrile?
The IUPAC name of 2-(cyanomethoxy)benzonitrile (CID 4156437) is 2-(cyanomethoxy)benzonitrile.
What is the SMILES notation for 2-(cyanomethoxy)benzonitrile?
The canonical SMILES for 2-(cyanomethoxy)benzonitrile is N#CCOc1ccccc1C#N.
What is the InChIKey of 2-(cyanomethoxy)benzonitrile?
The InChIKey is HCNYAOKYHQWSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c10-5-6-12-9-4-2-1-3-8(9)7-11/h1-4H,6H2.
What are the key properties of 2-(cyanomethoxy)benzonitrile?
2-(cyanomethoxy)benzonitrile has a molecular weight of 158.16 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethoxy)benzonitrile is sourced from PubChem (CID 4156437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).