3-methylidenecyclobutane-1-carbonitrile

C6H6N+ — CID 123191423

IUPAC3-methylidenecyclobutane-1-carbonitrile
SMILESC=C1[CH+]C(C#N)C1
InChIInChI=1S/C6H6N/c1-5-2-6(3-5)4-7/h2,6H,1,3H2/q+1
InChIKeyFEWOWONGUWDDNC-UHFFFAOYSA-N
MW92.12 g/mol
LogP1.29
Rot. Bonds

About 3-methylidenecyclobutane-1-carbonitrile

3-methylidenecyclobutane-1-carbonitrile (PubChem CID 123191423) has the molecular formula C6H6N+ and a molecular weight of 92.12 g/mol. Its IUPAC name is 3-methylidenecyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-methylidenecyclobutane-1-carbonitrile
PubChem CID123191423
Molecular FormulaC6H6N+
Molecular Weight92.12 g/mol
Exact Mass92.05
IUPAC Name3-methylidenecyclobutane-1-carbonitrile
SMILESC=C1[CH+]C(C#N)C1
InChIInChI=1S/C6H6N/c1-5-2-6(3-5)4-7/h2,6H,1,3H2/q+1
InChIKeyFEWOWONGUWDDNC-UHFFFAOYSA-N
XLogP1.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.12
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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2-methylidene-4-oxocyclobutane-1-carbonitrile
CID 130301257
3,5-difluoro-4-methylidenecyclohexane-1-carbonitrile
CID 91265103
3-iminocyclobutane-1-carbonitrile
CID 22889456
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(1S,4R)-3-methylidenebicyclo[2.2.1]heptane-2-carbonitrile
CID 102015584
2-methyl-3-methylidene-5-prop-1-en-2-ylcyclohexane-1-carbonitrile
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2-chloro-3-methylidenecyclohexane-1-carbonitrile
CID 91586080
2,3-dichloro-6-methylidenecyclohexane-1-carbonitrile
CID 90827199
3-(2-methoxyethylidene)cyclobutane-1-carbonitrile
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5-methylidene-3-prop-2-enyloxolan-2-one
CID 59050416

Frequently Asked Questions

What is the IUPAC name of 3-methylidenecyclobutane-1-carbonitrile?
The IUPAC name of 3-methylidenecyclobutane-1-carbonitrile (CID 123191423) is 3-methylidenecyclobutane-1-carbonitrile.
What is the SMILES notation for 3-methylidenecyclobutane-1-carbonitrile?
The canonical SMILES for 3-methylidenecyclobutane-1-carbonitrile is C=C1[CH+]C(C#N)C1.
What is the InChIKey of 3-methylidenecyclobutane-1-carbonitrile?
The InChIKey is FEWOWONGUWDDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N/c1-5-2-6(3-5)4-7/h2,6H,1,3H2/q+1.
What are the key properties of 3-methylidenecyclobutane-1-carbonitrile?
3-methylidenecyclobutane-1-carbonitrile has a molecular weight of 92.12 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenecyclobutane-1-carbonitrile is sourced from PubChem (CID 123191423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).