N-propylacetonitrilium

C5H10N+ — CID 91029882

IUPACN-propylacetonitrilium
SMILESCC#[N+]CCC
InChIInChI=1S/C5H10N/c1-3-5-6-4-2/h3,5H2,1-2H3/q+1
InChIKeyOYWQAVNKGIMPCU-UHFFFAOYSA-N
MW84.14 g/mol
LogP1.75
Rot. Bonds1

About N-propylacetonitrilium

N-propylacetonitrilium (PubChem CID 91029882) has the molecular formula C5H10N+ and a molecular weight of 84.14 g/mol. Its IUPAC name is N-propylacetonitrilium.

Molecular Properties

Compound NameN-propylacetonitrilium
PubChem CID91029882
Molecular FormulaC5H10N+
Molecular Weight84.14 g/mol
Exact Mass84.08
IUPAC NameN-propylacetonitrilium
SMILESCC#[N+]CCC
InChIInChI=1S/C5H10N/c1-3-5-6-4-2/h3,5H2,1-2H3/q+1
InChIKeyOYWQAVNKGIMPCU-UHFFFAOYSA-N
XLogP1.75
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.14
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of N-propylacetonitrilium?
The IUPAC name of N-propylacetonitrilium (CID 91029882) is N-propylacetonitrilium.
What is the SMILES notation for N-propylacetonitrilium?
The canonical SMILES for N-propylacetonitrilium is CC#[N+]CCC.
What is the InChIKey of N-propylacetonitrilium?
The InChIKey is OYWQAVNKGIMPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N/c1-3-5-6-4-2/h3,5H2,1-2H3/q+1.
What are the key properties of N-propylacetonitrilium?
N-propylacetonitrilium has a molecular weight of 84.14 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for N-propylacetonitrilium is sourced from PubChem (CID 91029882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).