butanenitrile;methane;prop-2-enenitrile

C8H14N2 — CID 162008812

IUPACbutanenitrile;methane;prop-2-enenitrile
SMILESC.C=CC#N.CCCC#N
InChIInChI=1S/C4H7N.C3H3N.CH4/c1-2-3-4-5;1-2-3-4;/h2-3H2,1H3;2H,1H2;1H4
InChIKeyYTEQAECKAAVFDF-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.64
Rot. Bonds1

About butanenitrile;methane;prop-2-enenitrile

butanenitrile;methane;prop-2-enenitrile (PubChem CID 162008812) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is butanenitrile;methane;prop-2-enenitrile.

Molecular Properties

Compound Namebutanenitrile;methane;prop-2-enenitrile
PubChem CID162008812
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Namebutanenitrile;methane;prop-2-enenitrile
SMILESC.C=CC#N.CCCC#N
InChIInChI=1S/C4H7N.C3H3N.CH4/c1-2-3-4-5;1-2-3-4;/h2-3H2,1H3;2H,1H2;1H4
InChIKeyYTEQAECKAAVFDF-UHFFFAOYSA-N
XLogP2.64
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanenitrile;methane;prop-2-enenitrile?
The IUPAC name of butanenitrile;methane;prop-2-enenitrile (CID 162008812) is butanenitrile;methane;prop-2-enenitrile.
What is the SMILES notation for butanenitrile;methane;prop-2-enenitrile?
The canonical SMILES for butanenitrile;methane;prop-2-enenitrile is C.C=CC#N.CCCC#N.
What is the InChIKey of butanenitrile;methane;prop-2-enenitrile?
The InChIKey is YTEQAECKAAVFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N.C3H3N.CH4/c1-2-3-4-5;1-2-3-4;/h2-3H2,1H3;2H,1H2;1H4.
What are the key properties of butanenitrile;methane;prop-2-enenitrile?
butanenitrile;methane;prop-2-enenitrile has a molecular weight of 138.21 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanenitrile;methane;prop-2-enenitrile is sourced from PubChem (CID 162008812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).