ethene;2-methylidenebutanenitrile

C7H11N — CID 139503600

IUPACethene;2-methylidenebutanenitrile
SMILESC=C.C=C(C#N)CC
InChIInChI=1S/C5H7N.C2H4/c1-3-5(2)4-6;1-2/h2-3H2,1H3;1-2H2
InChIKeyJFMITKAUWKYRGP-UHFFFAOYSA-N
MW109.17 g/mol
LogP2.28
Rot. Bonds1

About ethene;2-methylidenebutanenitrile

ethene;2-methylidenebutanenitrile (PubChem CID 139503600) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is ethene;2-methylidenebutanenitrile.

Molecular Properties

Compound Nameethene;2-methylidenebutanenitrile
PubChem CID139503600
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC Nameethene;2-methylidenebutanenitrile
SMILESC=C.C=C(C#N)CC
InChIInChI=1S/C5H7N.C2H4/c1-3-5(2)4-6;1-2/h2-3H2,1H3;1-2H2
InChIKeyJFMITKAUWKYRGP-UHFFFAOYSA-N
XLogP2.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.17
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;2-methylidenebutanenitrile?
The IUPAC name of ethene;2-methylidenebutanenitrile (CID 139503600) is ethene;2-methylidenebutanenitrile.
What is the SMILES notation for ethene;2-methylidenebutanenitrile?
The canonical SMILES for ethene;2-methylidenebutanenitrile is C=C.C=C(C#N)CC.
What is the InChIKey of ethene;2-methylidenebutanenitrile?
The InChIKey is JFMITKAUWKYRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N.C2H4/c1-3-5(2)4-6;1-2/h2-3H2,1H3;1-2H2.
What are the key properties of ethene;2-methylidenebutanenitrile?
ethene;2-methylidenebutanenitrile has a molecular weight of 109.17 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-methylidenebutanenitrile is sourced from PubChem (CID 139503600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).