N-(2-methylpropyl)acetonitrilium

C6H12N+ — CID 123853769

IUPACN-(2-methylpropyl)acetonitrilium
SMILESCC#[N+]CC(C)C
InChIInChI=1S/C6H12N/c1-4-7-5-6(2)3/h6H,5H2,1-3H3/q+1
InChIKeyYWOYMFFPGPPZPJ-UHFFFAOYSA-N
MW98.17 g/mol
LogP2.00
Rot. Bonds1

About N-(2-methylpropyl)acetonitrilium

N-(2-methylpropyl)acetonitrilium (PubChem CID 123853769) has the molecular formula C6H12N+ and a molecular weight of 98.17 g/mol. Its IUPAC name is N-(2-methylpropyl)acetonitrilium.

Molecular Properties

Compound NameN-(2-methylpropyl)acetonitrilium
PubChem CID123853769
Molecular FormulaC6H12N+
Molecular Weight98.17 g/mol
Exact Mass98.10
IUPAC NameN-(2-methylpropyl)acetonitrilium
SMILESCC#[N+]CC(C)C
InChIInChI=1S/C6H12N/c1-4-7-5-6(2)3/h6H,5H2,1-3H3/q+1
InChIKeyYWOYMFFPGPPZPJ-UHFFFAOYSA-N
XLogP2.00
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.17
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 22952749
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CID 23189994
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CID 91029882
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CID 123189018
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CID 123851370
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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)acetonitrilium?
The IUPAC name of N-(2-methylpropyl)acetonitrilium (CID 123853769) is N-(2-methylpropyl)acetonitrilium.
What is the SMILES notation for N-(2-methylpropyl)acetonitrilium?
The canonical SMILES for N-(2-methylpropyl)acetonitrilium is CC#[N+]CC(C)C.
What is the InChIKey of N-(2-methylpropyl)acetonitrilium?
The InChIKey is YWOYMFFPGPPZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N/c1-4-7-5-6(2)3/h6H,5H2,1-3H3/q+1.
What are the key properties of N-(2-methylpropyl)acetonitrilium?
N-(2-methylpropyl)acetonitrilium has a molecular weight of 98.17 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)acetonitrilium is sourced from PubChem (CID 123853769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).