pent-3-enenitrile cyanide

C6H7N2- — CID 158180422

IUPACpent-3-enenitrile cyanide
SMILESCC=CCC#N.[C-]#N
InChIInChI=1S/C5H7N.CN/c1-2-3-4-5-6;1-2/h2-3H,4H2,1H3;/q;-1
InChIKeyFYNBMNSRZXFSHI-UHFFFAOYSA-N
MW107.14 g/mol
LogP1.57
Rot. Bonds1

About pent-3-enenitrile cyanide

pent-3-enenitrile cyanide (PubChem CID 158180422) has the molecular formula C6H7N2- and a molecular weight of 107.14 g/mol. Its IUPAC name is pent-3-enenitrile cyanide.

Molecular Properties

Compound Namepent-3-enenitrile cyanide
PubChem CID158180422
Molecular FormulaC6H7N2-
Molecular Weight107.14 g/mol
Exact Mass107.06
IUPAC Namepent-3-enenitrile cyanide
SMILESCC=CCC#N.[C-]#N
InChIInChI=1S/C5H7N.CN/c1-2-3-4-5-6;1-2/h2-3H,4H2,1H3;/q;-1
InChIKeyFYNBMNSRZXFSHI-UHFFFAOYSA-N
XLogP1.57
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.14
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pent-3-enenitrile cyanide?
The IUPAC name of pent-3-enenitrile cyanide (CID 158180422) is pent-3-enenitrile cyanide.
What is the SMILES notation for pent-3-enenitrile cyanide?
The canonical SMILES for pent-3-enenitrile cyanide is CC=CCC#N.[C-]#N.
What is the InChIKey of pent-3-enenitrile cyanide?
The InChIKey is FYNBMNSRZXFSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N.CN/c1-2-3-4-5-6;1-2/h2-3H,4H2,1H3;/q;-1.
What are the key properties of pent-3-enenitrile cyanide?
pent-3-enenitrile cyanide has a molecular weight of 107.14 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-3-enenitrile cyanide is sourced from PubChem (CID 158180422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).