1-acetyl-4-methyl-3,5-dihydro-2H-pyridin-1-ium-4-carbonitrile

C9H13N2O+ — CID 169254152

IUPAC1-acetyl-4-methyl-3,5-dihydro-2H-pyridin-1-ium-4-carbonitrile
SMILESCC(=O)[N+]1=CCC(C)(C#N)CC1
InChIInChI=1S/C9H13N2O/c1-8(12)11-5-3-9(2,7-10)4-6-11/h5H,3-4,6H2,1-2H3/q+1
InChIKeyWRELZKHUXBYFLJ-UHFFFAOYSA-N
MW165.22 g/mol
LogP0.94
Rot. Bonds

About 1-acetyl-4-methyl-3,5-dihydro-2H-pyridin-1-ium-4-carbonitrile

1-acetyl-4-methyl-3,5-dihydro-2H-pyridin-1-ium-4-carbonitrile (PubChem CID 169254152) has the molecular formula C9H13N2O+ and a molecular weight of 165.22 g/mol. Its IUPAC name is 1-acetyl-4-methyl-3,5-dihydro-2H-pyridin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name1-acetyl-4-methyl-3,5-dihydro-2H-pyridin-1-ium-4-carbonitrile
PubChem CID169254152
Molecular FormulaC9H13N2O+
Molecular Weight165.22 g/mol
Exact Mass165.10
IUPAC Name1-acetyl-4-methyl-3,5-dihydro-2H-pyridin-1-ium-4-carbonitrile
SMILESCC(=O)[N+]1=CCC(C)(C#N)CC1
InChIInChI=1S/C9H13N2O/c1-8(12)11-5-3-9(2,7-10)4-6-11/h5H,3-4,6H2,1-2H3/q+1
InChIKeyWRELZKHUXBYFLJ-UHFFFAOYSA-N
XLogP0.94
TPSA43.87 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 142227750
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tert-butyl N-[(4-cyano-4-methylcyclohexen-1-yl)methyl]carbamate
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4-(2,2-dimethylthiomorpholine-4-carbonyl)oxane-4-carbonitrile
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1-[4-(1-cyanocyclopropanecarbonyl)piperazine-1-carbonyl]cyclopropane-1-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-methyl-3,5-dihydro-2H-pyridin-1-ium-4-carbonitrile?
The IUPAC name of 1-acetyl-4-methyl-3,5-dihydro-2H-pyridin-1-ium-4-carbonitrile (CID 169254152) is 1-acetyl-4-methyl-3,5-dihydro-2H-pyridin-1-ium-4-carbonitrile.
What is the SMILES notation for 1-acetyl-4-methyl-3,5-dihydro-2H-pyridin-1-ium-4-carbonitrile?
The canonical SMILES for 1-acetyl-4-methyl-3,5-dihydro-2H-pyridin-1-ium-4-carbonitrile is CC(=O)[N+]1=CCC(C)(C#N)CC1.
What is the InChIKey of 1-acetyl-4-methyl-3,5-dihydro-2H-pyridin-1-ium-4-carbonitrile?
The InChIKey is WRELZKHUXBYFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2O/c1-8(12)11-5-3-9(2,7-10)4-6-11/h5H,3-4,6H2,1-2H3/q+1.
What are the key properties of 1-acetyl-4-methyl-3,5-dihydro-2H-pyridin-1-ium-4-carbonitrile?
1-acetyl-4-methyl-3,5-dihydro-2H-pyridin-1-ium-4-carbonitrile has a molecular weight of 165.22 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-methyl-3,5-dihydro-2H-pyridin-1-ium-4-carbonitrile is sourced from PubChem (CID 169254152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).