but-2-enenitrile;2-methylprop-2-enenitrile;pent-2-enenitrile

C13H17N3 — CID 173160707

IUPACbut-2-enenitrile;2-methylprop-2-enenitrile;pent-2-enenitrile
SMILESC=C(C)C#N.CC=CC#N.CCC=CC#N
InChIInChI=1S/C5H7N.2C4H5N/c1-2-3-4-5-6;1-4(2)3-5;1-2-3-4-5/h3-4H,2H2,1H3;1H2,2H3;2-3H,1H3
InChIKeyTYTYQEUBLDNGNV-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.65
Rot. Bonds1

About but-2-enenitrile;2-methylprop-2-enenitrile;pent-2-enenitrile

but-2-enenitrile;2-methylprop-2-enenitrile;pent-2-enenitrile (PubChem CID 173160707) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is but-2-enenitrile;2-methylprop-2-enenitrile;pent-2-enenitrile.

Molecular Properties

Compound Namebut-2-enenitrile;2-methylprop-2-enenitrile;pent-2-enenitrile
PubChem CID173160707
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Namebut-2-enenitrile;2-methylprop-2-enenitrile;pent-2-enenitrile
SMILESC=C(C)C#N.CC=CC#N.CCC=CC#N
InChIInChI=1S/C5H7N.2C4H5N/c1-2-3-4-5-6;1-4(2)3-5;1-2-3-4-5/h3-4H,2H2,1H3;1H2,2H3;2-3H,1H3
InChIKeyTYTYQEUBLDNGNV-UHFFFAOYSA-N
XLogP3.65
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 but-2-enenitrile;2-methylprop-2-enenitrile;pent-2-enenitrile?
The IUPAC name of but-2-enenitrile;2-methylprop-2-enenitrile;pent-2-enenitrile (CID 173160707) is but-2-enenitrile;2-methylprop-2-enenitrile;pent-2-enenitrile.
What is the SMILES notation for but-2-enenitrile;2-methylprop-2-enenitrile;pent-2-enenitrile?
The canonical SMILES for but-2-enenitrile;2-methylprop-2-enenitrile;pent-2-enenitrile is C=C(C)C#N.CC=CC#N.CCC=CC#N.
What is the InChIKey of but-2-enenitrile;2-methylprop-2-enenitrile;pent-2-enenitrile?
The InChIKey is TYTYQEUBLDNGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N.2C4H5N/c1-2-3-4-5-6;1-4(2)3-5;1-2-3-4-5/h3-4H,2H2,1H3;1H2,2H3;2-3H,1H3.
What are the key properties of but-2-enenitrile;2-methylprop-2-enenitrile;pent-2-enenitrile?
but-2-enenitrile;2-methylprop-2-enenitrile;pent-2-enenitrile has a molecular weight of 215.30 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enenitrile;2-methylprop-2-enenitrile;pent-2-enenitrile is sourced from PubChem (CID 173160707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).