2-[cyclobutyl(methoxy)methylidene]propanedinitrile

C9H10N2O — CID 22308698

IUPAC2-[cyclobutyl(methoxy)methylidene]propanedinitrile
SMILESCOC(=C(C#N)C#N)C1CCC1
InChIInChI=1S/C9H10N2O/c1-12-9(7-3-2-4-7)8(5-10)6-11/h7H,2-4H2,1H3
InChIKeyYFTOZZYGCRGRLM-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.73
Rot. Bonds2

About 2-[cyclobutyl(methoxy)methylidene]propanedinitrile

2-[cyclobutyl(methoxy)methylidene]propanedinitrile (PubChem CID 22308698) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 2-[cyclobutyl(methoxy)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[cyclobutyl(methoxy)methylidene]propanedinitrile
PubChem CID22308698
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name2-[cyclobutyl(methoxy)methylidene]propanedinitrile
SMILESCOC(=C(C#N)C#N)C1CCC1
InChIInChI=1S/C9H10N2O/c1-12-9(7-3-2-4-7)8(5-10)6-11/h7H,2-4H2,1H3
InChIKeyYFTOZZYGCRGRLM-UHFFFAOYSA-N
XLogP1.73
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl(methoxy)methylidene]propanedinitrile?
The IUPAC name of 2-[cyclobutyl(methoxy)methylidene]propanedinitrile (CID 22308698) is 2-[cyclobutyl(methoxy)methylidene]propanedinitrile.
What is the SMILES notation for 2-[cyclobutyl(methoxy)methylidene]propanedinitrile?
The canonical SMILES for 2-[cyclobutyl(methoxy)methylidene]propanedinitrile is COC(=C(C#N)C#N)C1CCC1.
What is the InChIKey of 2-[cyclobutyl(methoxy)methylidene]propanedinitrile?
The InChIKey is YFTOZZYGCRGRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-12-9(7-3-2-4-7)8(5-10)6-11/h7H,2-4H2,1H3.
What are the key properties of 2-[cyclobutyl(methoxy)methylidene]propanedinitrile?
2-[cyclobutyl(methoxy)methylidene]propanedinitrile has a molecular weight of 162.19 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl(methoxy)methylidene]propanedinitrile is sourced from PubChem (CID 22308698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).