(E)-(413C)but-2-enenitrile

C4H5N — CID 10986149

IUPAC(E)-(413C)but-2-enenitrile
SMILES[13CH3]/C=C/C#N
InChIInChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+/i1+1
InChIKeyNKKMVIVFRUYPLQ-ZBVMDTGMSA-N
MW68.08 g/mol
LogP1.09
Rot. Bonds

About (E)-(413C)but-2-enenitrile

(E)-(413C)but-2-enenitrile (PubChem CID 10986149) has the molecular formula C4H5N and a molecular weight of 68.08 g/mol. Its IUPAC name is (E)-(413C)but-2-enenitrile.

Molecular Properties

Compound Name(E)-(413C)but-2-enenitrile
PubChem CID10986149
Molecular FormulaC4H5N
Molecular Weight68.08 g/mol
Exact Mass68.05
IUPAC Name(E)-(413C)but-2-enenitrile
SMILES[13CH3]/C=C/C#N
InChIInChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+/i1+1
InChIKeyNKKMVIVFRUYPLQ-ZBVMDTGMSA-N
XLogP1.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50068.08
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (E)-(413C)but-2-enenitrile?
The IUPAC name of (E)-(413C)but-2-enenitrile (CID 10986149) is (E)-(413C)but-2-enenitrile.
What is the SMILES notation for (E)-(413C)but-2-enenitrile?
The canonical SMILES for (E)-(413C)but-2-enenitrile is [13CH3]/C=C/C#N.
What is the InChIKey of (E)-(413C)but-2-enenitrile?
The InChIKey is NKKMVIVFRUYPLQ-ZBVMDTGMSA-N. The full InChI is InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+/i1+1.
What are the key properties of (E)-(413C)but-2-enenitrile?
(E)-(413C)but-2-enenitrile has a molecular weight of 68.08 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(413C)but-2-enenitrile is sourced from PubChem (CID 10986149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).