[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate

C10H13N2O3+ — CID 138705846

IUPAC[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate
SMILESCC(=O)OCNC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C10H12N2O3/c1-8(13)15-7-11-10(14)9-4-3-5-12(2)6-9/h3-6H,7H2,1-2H3/p+1
InChIKeyNCWKQPASFVJHQA-UHFFFAOYSA-O
MW209.22 g/mol
LogP-0.24
Rot. Bonds3

About [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate

[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate (PubChem CID 138705846) has the molecular formula C10H13N2O3+ and a molecular weight of 209.22 g/mol. Its IUPAC name is [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate.

Molecular Properties

Compound Name[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate
PubChem CID138705846
Molecular FormulaC10H13N2O3+
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate
SMILESCC(=O)OCNC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C10H12N2O3/c1-8(13)15-7-11-10(14)9-4-3-5-12(2)6-9/h3-6H,7H2,1-2H3/p+1
InChIKeyNCWKQPASFVJHQA-UHFFFAOYSA-O
XLogP-0.24
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate?
The IUPAC name of [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate (CID 138705846) is [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate.
What is the SMILES notation for [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate?
The canonical SMILES for [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate is CC(=O)OCNC(=O)c1ccc[n+](C)c1.
What is the InChIKey of [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate?
The InChIKey is NCWKQPASFVJHQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N2O3/c1-8(13)15-7-11-10(14)9-4-3-5-12(2)6-9/h3-6H,7H2,1-2H3/p+1.
What are the key properties of [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate?
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate has a molecular weight of 209.22 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate is sourced from PubChem (CID 138705846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).