2-(azet-1-ium-1-yl)-N-methylpropanamide

C7H11N2O+ — CID 123436885

IUPAC2-(azet-1-ium-1-yl)-N-methylpropanamide
SMILESCNC(=O)C(C)[N+]1=CC=C1
InChIInChI=1S/C7H10N2O/c1-6(7(10)8-2)9-4-3-5-9/h3-6H,1-2H3/p+1
InChIKeyVPFVXYODUCOPOD-UHFFFAOYSA-O
MW139.18 g/mol
LogP-0.27
Rot. Bonds2

About 2-(azet-1-ium-1-yl)-N-methylpropanamide

2-(azet-1-ium-1-yl)-N-methylpropanamide (PubChem CID 123436885) has the molecular formula C7H11N2O+ and a molecular weight of 139.18 g/mol. Its IUPAC name is 2-(azet-1-ium-1-yl)-N-methylpropanamide.

Molecular Properties

Compound Name2-(azet-1-ium-1-yl)-N-methylpropanamide
PubChem CID123436885
Molecular FormulaC7H11N2O+
Molecular Weight139.18 g/mol
Exact Mass139.09
IUPAC Name2-(azet-1-ium-1-yl)-N-methylpropanamide
SMILESCNC(=O)C(C)[N+]1=CC=C1
InChIInChI=1S/C7H10N2O/c1-6(7(10)8-2)9-4-3-5-9/h3-6H,1-2H3/p+1
InChIKeyVPFVXYODUCOPOD-UHFFFAOYSA-O
XLogP-0.27
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2H-pyrimidin-1-yl)propanamide
CID 69856132
2-methyl-1H-pyrimidine-2-carboxamide
CID 140047876
N-methyl-2-(2-methyl-1,4-diazepin-1-yl)acetamide
CID 141144618
N-methyl-1,2-dihydropyrazine-2-carboxamide
CID 141194611
3,3-dimethyl-1H-1,4-diazepin-2-one
CID 146529911
3-Methyl-1,3-dihydro-1,4-diazepin-2-one
CID 13553635

Frequently Asked Questions

What is the IUPAC name of 2-(azet-1-ium-1-yl)-N-methylpropanamide?
The IUPAC name of 2-(azet-1-ium-1-yl)-N-methylpropanamide (CID 123436885) is 2-(azet-1-ium-1-yl)-N-methylpropanamide.
What is the SMILES notation for 2-(azet-1-ium-1-yl)-N-methylpropanamide?
The canonical SMILES for 2-(azet-1-ium-1-yl)-N-methylpropanamide is CNC(=O)C(C)[N+]1=CC=C1.
What is the InChIKey of 2-(azet-1-ium-1-yl)-N-methylpropanamide?
The InChIKey is VPFVXYODUCOPOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10N2O/c1-6(7(10)8-2)9-4-3-5-9/h3-6H,1-2H3/p+1.
What are the key properties of 2-(azet-1-ium-1-yl)-N-methylpropanamide?
2-(azet-1-ium-1-yl)-N-methylpropanamide has a molecular weight of 139.18 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azet-1-ium-1-yl)-N-methylpropanamide is sourced from PubChem (CID 123436885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).