[(Z)-(1-phenacylpyridin-1-ium-4-yl)methylideneamino] acetate

C16H15N2O3+ — CID 51057685

IUPAC[(Z)-(1-phenacylpyridin-1-ium-4-yl)methylideneamino] acetate
SMILESCC(=O)O/N=C\c1cc[n+](CC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15N2O3/c1-13(19)21-17-11-14-7-9-18(10-8-14)12-16(20)15-5-3-2-4-6-15/h2-11H,12H2,1H3/q+1/b17-11-
InChIKeyHPMVIIYVJTWBTL-BOPFTXTBSA-N
MW283.31 g/mol
LogP1.75
Rot. Bonds5

About [(Z)-(1-phenacylpyridin-1-ium-4-yl)methylideneamino] acetate

[(Z)-(1-phenacylpyridin-1-ium-4-yl)methylideneamino] acetate (PubChem CID 51057685) has the molecular formula C16H15N2O3+ and a molecular weight of 283.31 g/mol. Its IUPAC name is [(Z)-(1-phenacylpyridin-1-ium-4-yl)methylideneamino] acetate.

Molecular Properties

Compound Name[(Z)-(1-phenacylpyridin-1-ium-4-yl)methylideneamino] acetate
PubChem CID51057685
Molecular FormulaC16H15N2O3+
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name[(Z)-(1-phenacylpyridin-1-ium-4-yl)methylideneamino] acetate
SMILESCC(=O)O/N=C\c1cc[n+](CC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15N2O3/c1-13(19)21-17-11-14-7-9-18(10-8-14)12-16(20)15-5-3-2-4-6-15/h2-11H,12H2,1H3/q+1/b17-11-
InChIKeyHPMVIIYVJTWBTL-BOPFTXTBSA-N
XLogP1.75
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-(1-phenacylpyridin-1-ium-4-yl)methylideneamino] acetate?
The IUPAC name of [(Z)-(1-phenacylpyridin-1-ium-4-yl)methylideneamino] acetate (CID 51057685) is [(Z)-(1-phenacylpyridin-1-ium-4-yl)methylideneamino] acetate.
What is the SMILES notation for [(Z)-(1-phenacylpyridin-1-ium-4-yl)methylideneamino] acetate?
The canonical SMILES for [(Z)-(1-phenacylpyridin-1-ium-4-yl)methylideneamino] acetate is CC(=O)O/N=C\c1cc[n+](CC(=O)c2ccccc2)cc1.
What is the InChIKey of [(Z)-(1-phenacylpyridin-1-ium-4-yl)methylideneamino] acetate?
The InChIKey is HPMVIIYVJTWBTL-BOPFTXTBSA-N. The full InChI is InChI=1S/C16H15N2O3/c1-13(19)21-17-11-14-7-9-18(10-8-14)12-16(20)15-5-3-2-4-6-15/h2-11H,12H2,1H3/q+1/b17-11-.
What are the key properties of [(Z)-(1-phenacylpyridin-1-ium-4-yl)methylideneamino] acetate?
[(Z)-(1-phenacylpyridin-1-ium-4-yl)methylideneamino] acetate has a molecular weight of 283.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1-phenacylpyridin-1-ium-4-yl)methylideneamino] acetate is sourced from PubChem (CID 51057685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).