penta-1,3-diene;prop-2-enenitrile

C8H11N — CID 160626011

IUPACpenta-1,3-diene;prop-2-enenitrile
SMILESC=CC#N.C=CC=CC
InChIInChI=1S/C5H8.C3H3N/c1-3-5-4-2;1-2-3-4/h3-5H,1H2,2H3;2H,1H2
InChIKeyRHHPVRJRTZVEAL-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.44
Rot. Bonds1

About penta-1,3-diene;prop-2-enenitrile

penta-1,3-diene;prop-2-enenitrile (PubChem CID 160626011) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is penta-1,3-diene;prop-2-enenitrile.

Molecular Properties

Compound Namepenta-1,3-diene;prop-2-enenitrile
PubChem CID160626011
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Namepenta-1,3-diene;prop-2-enenitrile
SMILESC=CC#N.C=CC=CC
InChIInChI=1S/C5H8.C3H3N/c1-3-5-4-2;1-2-3-4/h3-5H,1H2,2H3;2H,1H2
InChIKeyRHHPVRJRTZVEAL-UHFFFAOYSA-N
XLogP2.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of penta-1,3-diene;prop-2-enenitrile?
The IUPAC name of penta-1,3-diene;prop-2-enenitrile (CID 160626011) is penta-1,3-diene;prop-2-enenitrile.
What is the SMILES notation for penta-1,3-diene;prop-2-enenitrile?
The canonical SMILES for penta-1,3-diene;prop-2-enenitrile is C=CC#N.C=CC=CC.
What is the InChIKey of penta-1,3-diene;prop-2-enenitrile?
The InChIKey is RHHPVRJRTZVEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.C3H3N/c1-3-5-4-2;1-2-3-4/h3-5H,1H2,2H3;2H,1H2.
What are the key properties of penta-1,3-diene;prop-2-enenitrile?
penta-1,3-diene;prop-2-enenitrile has a molecular weight of 121.18 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,3-diene;prop-2-enenitrile is sourced from PubChem (CID 160626011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).