2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide

C15H15N4O3+ — CID 135867650

IUPAC2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide
SMILESO=C(C[n+]1ccc(/C=N/O)cc1)NC(=O)Nc1ccccc1
InChIInChI=1S/C15H14N4O3/c20-14(11-19-8-6-12(7-9-19)10-16-22)18-15(21)17-13-4-2-1-3-5-13/h1-10H,11H2,(H2,17,18,20,21)/p+1
InChIKeyXRRCHDFCSLANSR-UHFFFAOYSA-O
MW299.31 g/mol
LogP1.13
Rot. Bonds4

About 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide

2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide (PubChem CID 135867650) has the molecular formula C15H15N4O3+ and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide
PubChem CID135867650
Molecular FormulaC15H15N4O3+
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Name2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide
SMILESO=C(C[n+]1ccc(/C=N/O)cc1)NC(=O)Nc1ccccc1
InChIInChI=1S/C15H14N4O3/c20-14(11-19-8-6-12(7-9-19)10-16-22)18-15(21)17-13-4-2-1-3-5-13/h1-10H,11H2,(H2,17,18,20,21)/p+1
InChIKeyXRRCHDFCSLANSR-UHFFFAOYSA-O
XLogP1.13
TPSA94.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide?
The IUPAC name of 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide (CID 135867650) is 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide is O=C(C[n+]1ccc(/C=N/O)cc1)NC(=O)Nc1ccccc1.
What is the InChIKey of 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide?
The InChIKey is XRRCHDFCSLANSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14N4O3/c20-14(11-19-8-6-12(7-9-19)10-16-22)18-15(21)17-13-4-2-1-3-5-13/h1-10H,11H2,(H2,17,18,20,21)/p+1.
What are the key properties of 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide?
2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide has a molecular weight of 299.31 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide is sourced from PubChem (CID 135867650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).